[(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate

C31H54O12Si2 — CID 25258663

IUPAC[(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H54O12Si2/c1-17-23(37-18(2)32)25(38-19(3)33)26(39-20(4)34)27(40-21(5)35)28(41-22(6)36)29(43-45(15,16)31(10,11)12)24(17)42-44(13,14)30(7,8)9/h23-29H,1H2,2-16H3/t23-,24-,25-,26-,27+,28+,29+/m1/s1
InChIKeyJHNBWLWKZPNBSN-XADFSPCZSA-N
MW674.93 g/mol
LogP5.00
Rot. Bonds9

About [(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate

[(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate (PubChem CID 25258663) has the molecular formula C31H54O12Si2 and a molecular weight of 674.93 g/mol. Its IUPAC name is [(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate
PubChem CID25258663
Molecular FormulaC31H54O12Si2
Molecular Weight674.93 g/mol
Exact Mass674.32
IUPAC Name[(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H54O12Si2/c1-17-23(37-18(2)32)25(38-19(3)33)26(39-20(4)34)27(40-21(5)35)28(41-22(6)36)29(43-45(15,16)31(10,11)12)24(17)42-44(13,14)30(7,8)9/h23-29H,1H2,2-16H3/t23-,24-,25-,26-,27+,28+,29+/m1/s1
InChIKeyJHNBWLWKZPNBSN-XADFSPCZSA-N
XLogP5.00
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate?
The IUPAC name of [(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate (CID 25258663) is [(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate.
What is the SMILES notation for [(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate?
The canonical SMILES for [(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate is C=C1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate?
The InChIKey is JHNBWLWKZPNBSN-XADFSPCZSA-N. The full InChI is InChI=1S/C31H54O12Si2/c1-17-23(37-18(2)32)25(38-19(3)33)26(39-20(4)34)27(40-21(5)35)28(41-22(6)36)29(43-45(15,16)31(10,11)12)24(17)42-44(13,14)30(7,8)9/h23-29H,1H2,2-16H3/t23-,24-,25-,26-,27+,28+,29+/m1/s1.
What are the key properties of [(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate?
[(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate has a molecular weight of 674.93 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,6R,7R,8S)-2,3,4,8-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylidenecyclooctyl] acetate is sourced from PubChem (CID 25258663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).