(1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol

C30H56O4Si2 — CID 10506535

IUPAC(1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol
SMILESCCCC[C@@H]1C=C(C)[C@]2(CO[Si](C)(C)C(C)(C)C)[C@H]3C=C[C@](C)(O3)[C@]2(CO[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C30H56O4Si2/c1-14-15-16-23-19-22(2)29(20-32-35(10,11)26(3,4)5)24-17-18-28(9,34-24)30(29,25(23)31)21-33-36(12,13)27(6,7)8/h17-19,23-25,31H,14-16,20-21H2,1-13H3/t23-,24-,25-,28+,29-,30+/m1/s1
InChIKeyNTVFGZUCDOKTKU-NUJRXVLOSA-N
MW536.95 g/mol
LogP7.86
Rot. Bonds9

About (1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol

(1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol (PubChem CID 10506535) has the molecular formula C30H56O4Si2 and a molecular weight of 536.95 g/mol. Its IUPAC name is (1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol.

Molecular Properties

Compound Name(1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol
PubChem CID10506535
Molecular FormulaC30H56O4Si2
Molecular Weight536.95 g/mol
Exact Mass536.37
IUPAC Name(1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol
SMILESCCCC[C@@H]1C=C(C)[C@]2(CO[Si](C)(C)C(C)(C)C)[C@H]3C=C[C@](C)(O3)[C@]2(CO[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C30H56O4Si2/c1-14-15-16-23-19-22(2)29(20-32-35(10,11)26(3,4)5)24-17-18-28(9,34-24)30(29,25(23)31)21-33-36(12,13)27(6,7)8/h17-19,23-25,31H,14-16,20-21H2,1-13H3/t23-,24-,25-,28+,29-,30+/m1/s1
InChIKeyNTVFGZUCDOKTKU-NUJRXVLOSA-N
XLogP7.86
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.95
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol?
The IUPAC name of (1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol (CID 10506535) is (1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol.
What is the SMILES notation for (1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol?
The canonical SMILES for (1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol is CCCC[C@@H]1C=C(C)[C@]2(CO[Si](C)(C)C(C)(C)C)[C@H]3C=C[C@](C)(O3)[C@]2(CO[Si](C)(C)C(C)(C)C)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol?
The InChIKey is NTVFGZUCDOKTKU-NUJRXVLOSA-N. The full InChI is InChI=1S/C30H56O4Si2/c1-14-15-16-23-19-22(2)29(20-32-35(10,11)26(3,4)5)24-17-18-28(9,34-24)30(29,25(23)31)21-33-36(12,13)27(6,7)8/h17-19,23-25,31H,14-16,20-21H2,1-13H3/t23-,24-,25-,28+,29-,30+/m1/s1.
What are the key properties of (1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol?
(1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol has a molecular weight of 536.95 g/mol, XLogP of 7.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,7S,8R)-4-butyl-2,7-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-1,6-dimethyl-11-oxatricyclo[6.2.1.02,7]undeca-5,9-dien-3-ol is sourced from PubChem (CID 10506535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).