(1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one

C26H40O4SSi — CID 99771724

IUPAC(1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)C[C@H]2C[C@]3(C)CC[C@@H]3C(=O)[C@@]2(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H40O4SSi/c1-23(2,3)32(6,7)30-18-24(4)15-19-16-25(5)14-13-21(25)22(27)26(19,17-24)31(28,29)20-11-9-8-10-12-20/h8-12,19,21H,13-18H2,1-7H3/t19-,21+,24-,25-,26+/m0/s1
InChIKeyPFUPTZIVMZGJPG-GDHDYFBOSA-N
MW476.76 g/mol
LogP6.03
Rot. Bonds5

About (1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one

(1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one (PubChem CID 99771724) has the molecular formula C26H40O4SSi and a molecular weight of 476.76 g/mol. Its IUPAC name is (1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one.

Molecular Properties

Compound Name(1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one
PubChem CID99771724
Molecular FormulaC26H40O4SSi
Molecular Weight476.76 g/mol
Exact Mass476.24
IUPAC Name(1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)C[C@H]2C[C@]3(C)CC[C@@H]3C(=O)[C@@]2(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C26H40O4SSi/c1-23(2,3)32(6,7)30-18-24(4)15-19-16-25(5)14-13-21(25)22(27)26(19,17-24)31(28,29)20-11-9-8-10-12-20/h8-12,19,21H,13-18H2,1-7H3/t19-,21+,24-,25-,26+/m0/s1
InChIKeyPFUPTZIVMZGJPG-GDHDYFBOSA-N
XLogP6.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.76
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one?
The IUPAC name of (1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one (CID 99771724) is (1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one.
What is the SMILES notation for (1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one?
The canonical SMILES for (1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one is CC(C)(C)[Si](C)(C)OC[C@@]1(C)C[C@H]2C[C@]3(C)CC[C@@H]3C(=O)[C@@]2(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one?
The InChIKey is PFUPTZIVMZGJPG-GDHDYFBOSA-N. The full InChI is InChI=1S/C26H40O4SSi/c1-23(2,3)32(6,7)30-18-24(4)15-19-16-25(5)14-13-21(25)22(27)26(19,17-24)31(28,29)20-11-9-8-10-12-20/h8-12,19,21H,13-18H2,1-7H3/t19-,21+,24-,25-,26+/m0/s1.
What are the key properties of (1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one?
(1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one has a molecular weight of 476.76 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,8R,10S)-1-(benzenesulfonyl)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,10-dimethyltricyclo[6.3.0.03,6]undecan-2-one is sourced from PubChem (CID 99771724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).