4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one

C20H30O2 — CID 162999805

IUPAC4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
SMILESCC1C(=O)C2CC1CC1=C2C2(C)C(O)CCC(C)(C)C2CC1
InChIInChI=1S/C20H30O2/c1-11-13-9-12-5-6-15-19(2,3)8-7-16(21)20(15,4)17(12)14(10-13)18(11)22/h11,13-16,21H,5-10H2,1-4H3
InChIKeyBOMXRJAXIRVADT-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds

About 4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one

4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one (PubChem CID 162999805) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one.

Molecular Properties

Compound Name4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
PubChem CID162999805
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
SMILESCC1C(=O)C2CC1CC1=C2C2(C)C(O)CCC(C)(C)C2CC1
InChIInChI=1S/C20H30O2/c1-11-13-9-12-5-6-15-19(2,3)8-7-16(21)20(15,4)17(12)14(10-13)18(11)22/h11,13-16,21H,5-10H2,1-4H3
InChIKeyBOMXRJAXIRVADT-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4S,8R,13S)-4-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 101266117
(1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 11358997
(3E,3aR,4R,7aS)-3-hydrazinylidene-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-4-ol
CID 10727189
(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 134954455
(1S,3R,4S,7R,8S,13S)-4-hydroxy-3,7-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-2(11)-ene-7-carboxylic acid
CID 15275824
(1R,2R,4R,8R,9R,10R,11S,13R,14R,16R)-2,8,11,16-tetrahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 98101795
(14R)-8-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-en-12-one
CID 154715767
13-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
CID 162819470
(6aS,10aS)-10,11-dihydroxy-7,7,10a-trimethyl-1,2,5,6,6a,8,9,10-octahydronaphtho[1,2-h]isochromen-4-one
CID 132604978
(1R,2R,6R,7R,9S)-6-hydroxy-3,3,7-trimethyltricyclo[5.4.0.02,9]undecan-8-one
CID 71524146
(1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one
CID 11887181
4,8-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163047415

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The IUPAC name of 4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one (CID 162999805) is 4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one.
What is the SMILES notation for 4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The canonical SMILES for 4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one is CC1C(=O)C2CC1CC1=C2C2(C)C(O)CCC(C)(C)C2CC1.
What is the InChIKey of 4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The InChIKey is BOMXRJAXIRVADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-11-13-9-12-5-6-15-19(2,3)8-7-16(21)20(15,4)17(12)14(10-13)18(11)22/h11,13-16,21H,5-10H2,1-4H3.
What are the key properties of 4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one has a molecular weight of 302.46 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,7,7,14-tetramethyltetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one is sourced from PubChem (CID 162999805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).