[(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate

C33H44O6 — CID 135048502

IUPAC[(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate
SMILESC/C=C\C[C@]1(C)O[C@]2(C)C[C@H](OCc3ccccc3)[C@@](C)(CCOCc3ccccc3)OC2C[C@H]1OC(C)=O
InChIInChI=1S/C33H44O6/c1-6-7-18-32(4)28(37-25(2)34)21-29-33(5,39-32)22-30(36-24-27-16-12-9-13-17-27)31(3,38-29)19-20-35-23-26-14-10-8-11-15-26/h6-17,28-30H,18-24H2,1-5H3/b7-6-/t28-,29?,30+,31-,32+,33-/m1/s1
InChIKeyQMMSXEVPVWFZJC-CEQMKKCQSA-N
MW536.71 g/mol
LogP6.56
Rot. Bonds11

About [(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate

[(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate (PubChem CID 135048502) has the molecular formula C33H44O6 and a molecular weight of 536.71 g/mol. Its IUPAC name is [(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate
PubChem CID135048502
Molecular FormulaC33H44O6
Molecular Weight536.71 g/mol
Exact Mass536.31
IUPAC Name[(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate
SMILESC/C=C\C[C@]1(C)O[C@]2(C)C[C@H](OCc3ccccc3)[C@@](C)(CCOCc3ccccc3)OC2C[C@H]1OC(C)=O
InChIInChI=1S/C33H44O6/c1-6-7-18-32(4)28(37-25(2)34)21-29-33(5,39-32)22-30(36-24-27-16-12-9-13-17-27)31(3,38-29)19-20-35-23-26-14-10-8-11-15-26/h6-17,28-30H,18-24H2,1-5H3/b7-6-/t28-,29?,30+,31-,32+,33-/m1/s1
InChIKeyQMMSXEVPVWFZJC-CEQMKKCQSA-N
XLogP6.56
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate with MolForge

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Related Compounds

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(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one
CID 11051025
[(2S,3R,4aS,6R,7S,8aR)-6-ethenyl-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] 3-[(1S,3R,6R,8S,10R,12S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-1-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-2-methylpropanoate
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CID 123841413
CID 123841413
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[(3S,4S,5R,6R)-4,5-diacetyloxy-6-(2-phenylmethoxyethoxy)oxan-3-yl] acetate
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[(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] 2-[(2R,3S,4aR,6R,8S,8aS)-3-hydroxy-8a-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3,4,4a,6,7,8-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetate
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CID 141490840

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate?
The IUPAC name of [(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate (CID 135048502) is [(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate.
What is the SMILES notation for [(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate?
The canonical SMILES for [(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate is C/C=C\C[C@]1(C)O[C@]2(C)C[C@H](OCc3ccccc3)[C@@](C)(CCOCc3ccccc3)OC2C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate?
The InChIKey is QMMSXEVPVWFZJC-CEQMKKCQSA-N. The full InChI is InChI=1S/C33H44O6/c1-6-7-18-32(4)28(37-25(2)34)21-29-33(5,39-32)22-30(36-24-27-16-12-9-13-17-27)31(3,38-29)19-20-35-23-26-14-10-8-11-15-26/h6-17,28-30H,18-24H2,1-5H3/b7-6-/t28-,29?,30+,31-,32+,33-/m1/s1.
What are the key properties of [(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate?
[(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate has a molecular weight of 536.71 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4aR,6S,7R)-6-[(Z)-but-2-enyl]-2,4a,6-trimethyl-3-phenylmethoxy-2-(2-phenylmethoxyethyl)-4,7,8,8a-tetrahydro-3H-pyrano[3,2-b]pyran-7-yl] acetate is sourced from PubChem (CID 135048502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).