(1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one

C27H48O4Si — CID 10504344

IUPAC(1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one
SMILESCO[C@@H]1[C@H]2C[C@@](C)(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C(C)(C)C=C[C@@]3(C)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C27H48O4Si/c1-17-14-18-19(22(17)30-9)16-27(8,29)21(31-32(10,11)24(2,3)4)15-20-25(5,6)12-13-26(20,7)23(18)28/h12-13,17-22,29H,14-16H2,1-11H3/t17-,18+,19+,20+,21+,22+,26-,27-/m1/s1
InChIKeyAFLATMASZAHJQH-YJCZRAKLSA-N
MW464.76 g/mol
LogP6.00
Rot. Bonds3

About (1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one

(1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one (PubChem CID 10504344) has the molecular formula C27H48O4Si and a molecular weight of 464.76 g/mol. Its IUPAC name is (1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one.

Molecular Properties

Compound Name(1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one
PubChem CID10504344
Molecular FormulaC27H48O4Si
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC Name(1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one
SMILESCO[C@@H]1[C@H]2C[C@@](C)(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C(C)(C)C=C[C@@]3(C)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C27H48O4Si/c1-17-14-18-19(22(17)30-9)16-27(8,29)21(31-32(10,11)24(2,3)4)15-20-25(5,6)12-13-26(20,7)23(18)28/h12-13,17-22,29H,14-16H2,1-11H3/t17-,18+,19+,20+,21+,22+,26-,27-/m1/s1
InChIKeyAFLATMASZAHJQH-YJCZRAKLSA-N
XLogP6.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 56.00
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,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one?
The IUPAC name of (1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one (CID 10504344) is (1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one.
What is the SMILES notation for (1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one?
The canonical SMILES for (1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one is CO[C@@H]1[C@H]2C[C@@](C)(O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C(C)(C)C=C[C@@]3(C)C(=O)[C@H]2C[C@H]1C.
What is the InChIKey of (1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one?
The InChIKey is AFLATMASZAHJQH-YJCZRAKLSA-N. The full InChI is InChI=1S/C27H48O4Si/c1-17-14-18-19(22(17)30-9)16-27(8,29)21(31-32(10,11)24(2,3)4)15-20-25(5,6)12-13-26(20,7)23(18)28/h12-13,17-22,29H,14-16H2,1-11H3/t17-,18+,19+,20+,21+,22+,26-,27-/m1/s1.
What are the key properties of (1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one?
(1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one has a molecular weight of 464.76 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,9S,10R,12S,13S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadec-4-en-2-one is sourced from PubChem (CID 10504344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).