(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one

C20H32O2 — CID 163024915

IUPAC(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one
SMILESC=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)CCC(=O)C(C)C
InChIInChI=1S/C20H32O2/c1-13(2)18(21)10-11-20(5)12-16-14(3)7-9-19(22)15(4)6-8-17(16)20/h13,15-17H,3,6-12H2,1-2,4-5H3/t15-,16-,17-,20-/m1/s1
InChIKeySMNZXLXIDCNTEY-WOCWXWTJSA-N
MW304.47 g/mol
LogP4.97
Rot. Bonds4

About (1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one

(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one (PubChem CID 163024915) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one.

Molecular Properties

Compound Name(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one
PubChem CID163024915
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one
SMILESC=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)CCC(=O)C(C)C
InChIInChI=1S/C20H32O2/c1-13(2)18(21)10-11-20(5)12-16-14(3)7-9-19(22)15(4)6-8-17(16)20/h13,15-17H,3,6-12H2,1-2,4-5H3/t15-,16-,17-,20-/m1/s1
InChIKeySMNZXLXIDCNTEY-WOCWXWTJSA-N
XLogP4.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo[7.2.0]undecan-5-one, 6,10,10-trimethyl-2-methylene-
CID 4552810
15-Norcaryophyllen-3-one
CID 6857764
Ethanone, 1-(10,10-dimethyl-2,6-bis(methylene)bicyclo(7.2.0)undec-5-yl)-
CID 108362
Bicyclo(7.2.0)undecan-5-one, 10,10-dimethyl-2-methylene-, (1S,9R)-
CID 10750808
Gibberosin L
CID 23661417
(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one
CID 25210063
(1R,6R,9S)-6,10,10-trimethyl-2-methylidenebicyclo[7.2.0]undecan-4-one
CID 162910133
(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidenetricyclo[8.2.0.04,6]dodecan-5-one
CID 14697675
(E)-4-methyl-1-[(1R,2S)-1-methyl-2-propan-2-ylcyclobutyl]non-4-ene-1,8-dione
CID 23426353
1-[(1R,5Z,9S,10S)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]-4-methylpent-3-en-1-one
CID 23643137
6,10,10-Trimethyl-2-methylidenebicyclo[7.2.0]undecan-4-one
CID 53438182
(3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione
CID 56834684

Frequently Asked Questions

What is the IUPAC name of (1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one?
The IUPAC name of (1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one (CID 163024915) is (1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one.
What is the SMILES notation for (1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one?
The canonical SMILES for (1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one is C=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)CCC(=O)C(C)C.
What is the InChIKey of (1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one?
The InChIKey is SMNZXLXIDCNTEY-WOCWXWTJSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)18(21)10-11-20(5)12-16-14(3)7-9-19(22)15(4)6-8-17(16)20/h13,15-17H,3,6-12H2,1-2,4-5H3/t15-,16-,17-,20-/m1/s1.
What are the key properties of (1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one?
(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one has a molecular weight of 304.47 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one is sourced from PubChem (CID 163024915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).