(1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione

C18H22O2 — CID 125034852

IUPAC(1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
SMILESCC1(C)[C@H]2CC[C@]1(C)C1=C2[C@H]2C[C@H]1[C@H]1C(=O)CC(=O)[C@H]12
InChIInChI=1S/C18H22O2/c1-17(2)10-4-5-18(17,3)16-9-6-8(13(10)16)14-11(19)7-12(20)15(9)14/h8-10,14-15H,4-7H2,1-3H3/t8-,9+,10+,14-,15+,18-/m1/s1
InChIKeyLWEFOCGAKDYFBQ-RFSNQSJLSA-N
MW270.37 g/mol
LogP3.16
Rot. Bonds

About (1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione

(1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione (PubChem CID 125034852) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione.

Molecular Properties

Compound Name(1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
PubChem CID125034852
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione
SMILESCC1(C)[C@H]2CC[C@]1(C)C1=C2[C@H]2C[C@H]1[C@H]1C(=O)CC(=O)[C@H]12
InChIInChI=1S/C18H22O2/c1-17(2)10-4-5-18(17,3)16-9-6-8(13(10)16)14-11(19)7-12(20)15(9)14/h8-10,14-15H,4-7H2,1-3H3/t8-,9+,10+,14-,15+,18-/m1/s1
InChIKeyLWEFOCGAKDYFBQ-RFSNQSJLSA-N
XLogP3.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The IUPAC name of (1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione (CID 125034852) is (1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione.
What is the SMILES notation for (1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The canonical SMILES for (1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione is CC1(C)[C@H]2CC[C@]1(C)C1=C2[C@H]2C[C@H]1[C@H]1C(=O)CC(=O)[C@H]12.
What is the InChIKey of (1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
The InChIKey is LWEFOCGAKDYFBQ-RFSNQSJLSA-N. The full InChI is InChI=1S/C18H22O2/c1-17(2)10-4-5-18(17,3)16-9-6-8(13(10)16)14-11(19)7-12(20)15(9)14/h8-10,14-15H,4-7H2,1-3H3/t8-,9+,10+,14-,15+,18-/m1/s1.
What are the key properties of (1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione?
(1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione has a molecular weight of 270.37 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R,8S,9S,13R)-3,15,15-trimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-2(7)-ene-10,12-dione is sourced from PubChem (CID 125034852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).