5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one

C15H22O2 — CID 163041493

IUPAC5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one
SMILESC=C1C(=O)CC2C3C1C2(C)CCC(O)C3(C)C
InChIInChI=1S/C15H22O2/c1-8-10(16)7-9-13-12(8)15(9,4)6-5-11(17)14(13,2)3/h9,11-13,17H,1,5-7H2,2-4H3
InChIKeyGGIHRTVEXPCZNG-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.56
Rot. Bonds

About 5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one

5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one (PubChem CID 163041493) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one.

Molecular Properties

Compound Name5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one
PubChem CID163041493
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one
SMILESC=C1C(=O)CC2C3C1C2(C)CCC(O)C3(C)C
InChIInChI=1S/C15H22O2/c1-8-10(16)7-9-13-12(8)15(9,4)6-5-11(17)14(13,2)3/h9,11-13,17H,1,5-7H2,2-4H3
InChIKeyGGIHRTVEXPCZNG-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5S,7R,8S)-5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one
CID 163041494
(3,3,7-trimethyl-9-methylidene-10-oxo-4-tricyclo[5.4.0.02,8]undecanyl) acetate
CID 4555705
7-hydroxy-4a,8,8-trimethyl-3-methylidene-4-(3-methylpenta-2,4-dienyl)-1,4,5,6,7,8a-hexahydronaphthalen-2-one
CID 162996742
(1R,2R,4S,6S,9R,10S,13S,16R)-2,6,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 45271567
(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162937517
(4aR,8aR)-5-[2-[(4aR,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790326
(1R)-7,7-dimethyl-4-methylidenebicyclo[4.1.0]heptan-3-one
CID 22214560
(5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
CID 162929008
(1R,5R,9R,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
CID 162929007
(5S,8R,9S,10S,13S,14S)-17-hydroxy-10,13-dimethyl-2-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22817976
(1R,2S,4S,6S,9S,10S,11S,13S)-2,6,11-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione
CID 11439459
(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 142351133

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one?
The IUPAC name of 5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one (CID 163041493) is 5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one.
What is the SMILES notation for 5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one?
The canonical SMILES for 5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one is C=C1C(=O)CC2C3C1C2(C)CCC(O)C3(C)C.
What is the InChIKey of 5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one?
The InChIKey is GGIHRTVEXPCZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-8-10(16)7-9-13-12(8)15(9,4)6-5-11(17)14(13,2)3/h9,11-13,17H,1,5-7H2,2-4H3.
What are the key properties of 5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one?
5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one has a molecular weight of 234.34 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one is sourced from PubChem (CID 163041493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).