(1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one

C16H20O2 — CID 134973962

IUPAC(1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one
SMILESC[C@H]1C=CC(=O)[C@H](O)[C@@H]2[C@@H]3C[C@H]([C@@H]4C=CC[C@@H]43)[C@@H]21
InChIInChI=1S/C16H20O2/c1-8-5-6-13(17)16(18)15-12-7-11(14(8)15)9-3-2-4-10(9)12/h2-3,5-6,8-12,14-16,18H,4,7H2,1H3/t8-,9+,10-,11+,12+,14-,15+,16-/m0/s1
InChIKeyDYLLAUWWINNVPU-CNNHCMGKSA-N
MW244.33 g/mol
LogP2.20
Rot. Bonds

About (1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one

(1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one (PubChem CID 134973962) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one.

Molecular Properties

Compound Name(1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one
PubChem CID134973962
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one
SMILESC[C@H]1C=CC(=O)[C@H](O)[C@@H]2[C@@H]3C[C@H]([C@@H]4C=CC[C@@H]43)[C@@H]21
InChIInChI=1S/C16H20O2/c1-8-5-6-13(17)16(18)15-12-7-11(14(8)15)9-3-2-4-10(9)12/h2-3,5-6,8-12,14-16,18H,4,7H2,1H3/t8-,9+,10-,11+,12+,14-,15+,16-/m0/s1
InChIKeyDYLLAUWWINNVPU-CNNHCMGKSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one with MolForge

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Related Compounds

(1R,2S,3R,7S,8R,9R,10R,14R)-7-hydroxy-3-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,12-dien-4-one
CID 134974040
(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
CID 90985773
(8S,9S,10R,13R,14S,17R)-4-hydroxy-10,13,17-trimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 91105857
(8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
CID 91124538
(8S,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 91288179
(8S,10S,13R,14S,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-7-prop-2-enyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 91379815
(5S,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139903127
(5R,8S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139903131
1-[6-ethenyl-4-[(Z)-2-(3-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethenyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-hydroxyethanone
CID 145756196
2-Hydroxy-1-(8-tricyclo[5.2.1.02,6]deca-3,8-dienyl)ethanone
CID 145756233
(1S,2R,4E,5R,6R,7R)-4-[(3S)-3-hydroxyoctylidene]-5-prop-2-enyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 156030892
(4E)-4-[(3S)-3-hydroxyoctylidene]-5-prop-2-enyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 156030902

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one?
The IUPAC name of (1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one (CID 134973962) is (1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one.
What is the SMILES notation for (1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one?
The canonical SMILES for (1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one is C[C@H]1C=CC(=O)[C@H](O)[C@@H]2[C@@H]3C[C@H]([C@@H]4C=CC[C@@H]43)[C@@H]21.
What is the InChIKey of (1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one?
The InChIKey is DYLLAUWWINNVPU-CNNHCMGKSA-N. The full InChI is InChI=1S/C16H20O2/c1-8-5-6-13(17)16(18)15-12-7-11(14(8)15)9-3-2-4-10(9)12/h2-3,5-6,8-12,14-16,18H,4,7H2,1H3/t8-,9+,10-,11+,12+,14-,15+,16-/m0/s1.
What are the key properties of (1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one?
(1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one has a molecular weight of 244.33 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7S,8S,9R,10R,14R)-3-hydroxy-7-methyltetracyclo[7.5.1.02,8.010,14]pentadeca-5,11-dien-4-one is sourced from PubChem (CID 134973962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).