(7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one

C17H28OS — CID 142265672

IUPAC(7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one
SMILESCC1C(=O)CCC2(C)/C(S)=C/CCC[C@H](C)CCC12
InChIInChI=1S/C17H28OS/c1-12-6-4-5-7-16(19)17(3)11-10-15(18)13(2)14(17)9-8-12/h7,12-14,19H,4-6,8-11H2,1-3H3/b16-7-/t12-,13?,14?,17?/m0/s1
InChIKeyDJPLAVQTOGBDIK-VVNSVXLFSA-N
MW280.48 g/mol
LogP5.02
Rot. Bonds

About (7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one

(7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one (PubChem CID 142265672) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is (7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one.

Molecular Properties

Compound Name(7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one
PubChem CID142265672
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name(7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one
SMILESCC1C(=O)CCC2(C)/C(S)=C/CCC[C@H](C)CCC12
InChIInChI=1S/C17H28OS/c1-12-6-4-5-7-16(19)17(3)11-10-15(18)13(2)14(17)9-8-12/h7,12-14,19H,4-6,8-11H2,1-3H3/b16-7-/t12-,13?,14?,17?/m0/s1
InChIKeyDJPLAVQTOGBDIK-VVNSVXLFSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one?
The IUPAC name of (7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one (CID 142265672) is (7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one.
What is the SMILES notation for (7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one?
The canonical SMILES for (7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one is CC1C(=O)CCC2(C)/C(S)=C/CCC[C@H](C)CCC12.
What is the InChIKey of (7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one?
The InChIKey is DJPLAVQTOGBDIK-VVNSVXLFSA-N. The full InChI is InChI=1S/C17H28OS/c1-12-6-4-5-7-16(19)17(3)11-10-15(18)13(2)14(17)9-8-12/h7,12-14,19H,4-6,8-11H2,1-3H3/b16-7-/t12-,13?,14?,17?/m0/s1.
What are the key properties of (7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one?
(7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one has a molecular weight of 280.48 g/mol, XLogP of 5.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11Z)-4,7,12a-trimethyl-12-sulfanyl-1,2,4,4a,5,6,7,8,9,10-decahydrobenzo[10]annulen-3-one is sourced from PubChem (CID 142265672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).