(1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one

C20H30O2 — CID 162989806

IUPAC(1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one
SMILESC=C1CCC=C(C)CC=C2[C@H](C(C)C)[C@@H](O)C[C@@]2(C)CC1=O
InChIInChI=1S/C20H30O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,10,13,18-19,22H,4,6,8-9,11-12H2,1-3,5H3/t18-,19-,20+/m0/s1
InChIKeyNKHTWDHIBRDYEV-SLFFLAALSA-N
MW302.46 g/mol
LogP4.60
Rot. Bonds1

About (1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one

(1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one (PubChem CID 162989806) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one.

Molecular Properties

Compound Name(1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one
PubChem CID162989806
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one
SMILESC=C1CCC=C(C)CC=C2[C@H](C(C)C)[C@@H](O)C[C@@]2(C)CC1=O
InChIInChI=1S/C20H30O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,10,13,18-19,22H,4,6,8-9,11-12H2,1-3,5H3/t18-,19-,20+/m0/s1
InChIKeyNKHTWDHIBRDYEV-SLFFLAALSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one?
The IUPAC name of (1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one (CID 162989806) is (1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one.
What is the SMILES notation for (1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one?
The canonical SMILES for (1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one is C=C1CCC=C(C)CC=C2[C@H](C(C)C)[C@@H](O)C[C@@]2(C)CC1=O.
What is the InChIKey of (1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one?
The InChIKey is NKHTWDHIBRDYEV-SLFFLAALSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)19-16-10-9-14(3)7-6-8-15(4)17(21)11-20(16,5)12-18(19)22/h7,10,13,18-19,22H,4,6,8-9,11-12H2,1-3,5H3/t18-,19-,20+/m0/s1.
What are the key properties of (1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one?
(1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one has a molecular weight of 302.46 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aS)-2-hydroxy-3a,10-dimethyl-6-methylidene-1-propan-2-yl-2,3,4,7,8,11-hexahydro-1H-cyclopenta[11]annulen-5-one is sourced from PubChem (CID 162989806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).