[2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate

C67H97ClO12Sn — CID 177447944

IUPAC[2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate
SMILESC=CC[C@]1(C)O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@@]3(C)O[C@@]2(C)C[C@H]1OC(C[C@H]1O[C@@]2(C)[C@@H](OCc3ccccc3)C[C@@H](CCCOCc3ccccc3)O[C@@H]2C[C@@H]1O/C=C/C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl
InChIInChI=1S/C55H70ClO12.3C4H9.Sn/c1-7-26-52(3)48(33-53(4)45(67-52)32-44-54(5,68-53)37-61-51(64-44)40-23-16-11-17-24-40)63-50(65-49(57)34-56)31-43-42(59-27-8-2)30-47-55(6,66-43)46(60-36-39-21-14-10-15-22-39)29-41(62-47)25-18-28-58-35-38-19-12-9-13-20-38;3*1-3-4-2;/h7-17,19-24,27,41-48,50-51H,1-2,18,25-26,28-37H2,3-6H3;3*1,3-4H2,2H3;/b27-8+;;;;/t41-,42+,43-,44+,45-,46+,47-,48-,50?,51-,52+,53+,54-,55+;;;;/m1..../s1
InChIKeySKPAMBNGEPENPG-HFGKOZJJSA-N
MW1248.66 g/mol
LogP15.08
Rot. Bonds31

About [2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate

[2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate (PubChem CID 177447944) has the molecular formula C67H97ClO12Sn and a molecular weight of 1248.66 g/mol. Its IUPAC name is [2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate.

Molecular Properties

Compound Name[2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate
PubChem CID177447944
Molecular FormulaC67H97ClO12Sn
Molecular Weight1248.66 g/mol
Exact Mass1248.57
IUPAC Name[2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate
SMILESC=CC[C@]1(C)O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@@]3(C)O[C@@]2(C)C[C@H]1OC(C[C@H]1O[C@@]2(C)[C@@H](OCc3ccccc3)C[C@@H](CCCOCc3ccccc3)O[C@@H]2C[C@@H]1O/C=C/C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl
InChIInChI=1S/C55H70ClO12.3C4H9.Sn/c1-7-26-52(3)48(33-53(4)45(67-52)32-44-54(5,68-53)37-61-51(64-44)40-23-16-11-17-24-40)63-50(65-49(57)34-56)31-43-42(59-27-8-2)30-47-55(6,66-43)46(60-36-39-21-14-10-15-22-39)29-41(62-47)25-18-28-58-35-38-19-12-9-13-20-38;3*1-3-4-2;/h7-17,19-24,27,41-48,50-51H,1-2,18,25-26,28-37H2,3-6H3;3*1,3-4H2,2H3;/b27-8+;;;;/t41-,42+,43-,44+,45-,46+,47-,48-,50?,51-,52+,53+,54-,55+;;;;/m1..../s1
InChIKeySKPAMBNGEPENPG-HFGKOZJJSA-N
XLogP15.08
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.66
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate?
The IUPAC name of [2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate (CID 177447944) is [2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate.
What is the SMILES notation for [2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate?
The canonical SMILES for [2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate is C=CC[C@]1(C)O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@@]3(C)O[C@@]2(C)C[C@H]1OC(C[C@H]1O[C@@]2(C)[C@@H](OCc3ccccc3)C[C@@H](CCCOCc3ccccc3)O[C@@H]2C[C@@H]1O/C=C/C[Sn](CCCC)(CCCC)CCCC)OC(=O)CCl.
What is the InChIKey of [2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate?
The InChIKey is SKPAMBNGEPENPG-HFGKOZJJSA-N. The full InChI is InChI=1S/C55H70ClO12.3C4H9.Sn/c1-7-26-52(3)48(33-53(4)45(67-52)32-44-54(5,68-53)37-61-51(64-44)40-23-16-11-17-24-40)63-50(65-49(57)34-56)31-43-42(59-27-8-2)30-47-55(6,66-43)46(60-36-39-21-14-10-15-22-39)29-41(62-47)25-18-28-58-35-38-19-12-9-13-20-38;3*1-3-4-2;/h7-17,19-24,27,41-48,50-51H,1-2,18,25-26,28-37H2,3-6H3;3*1,3-4H2,2H3;/b27-8+;;;;/t41-,42+,43-,44+,45-,46+,47-,48-,50?,51-,52+,53+,54-,55+;;;;/m1..../s1.
What are the key properties of [2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate?
[2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate has a molecular weight of 1248.66 g/mol, XLogP of 15.08, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3S,4aR,6R,8S,8aS)-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-[(E)-3-tributylstannylprop-1-enoxy]-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[[(1S,3R,6R,8S,10R,12S,13R)-1,3,12-trimethyl-6-phenyl-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]oxy]ethyl] 2-chloroacetate is sourced from PubChem (CID 177447944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).