(2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one

C13H18O2 — CID 137474085

IUPAC(2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one
SMILESCC1=CC[C@@H]2C(C1O)[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C13H18O2/c1-7-3-4-8-9-5-6-10(14)13(9,2)11(8)12(7)15/h3,8-9,11-12,15H,4-6H2,1-2H3/t8-,9-,11?,12?,13-/m0/s1
InChIKeyFTDAMODCYYOHAX-XJYNTAFBSA-N
MW206.28 g/mol
LogP1.93
Rot. Bonds

About (2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one

(2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one (PubChem CID 137474085) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one.

Molecular Properties

Compound Name(2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one
PubChem CID137474085
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one
SMILESCC1=CC[C@@H]2C(C1O)[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C13H18O2/c1-7-3-4-8-9-5-6-10(14)13(9,2)11(8)12(7)15/h3,8-9,11-12,15H,4-6H2,1-2H3/t8-,9-,11?,12?,13-/m0/s1
InChIKeyFTDAMODCYYOHAX-XJYNTAFBSA-N
XLogP1.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129389425
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
8-hydroxy-4,8a-dimethyl-2,3,3a,6,7,8-hexahydroazulen-1-one
CID 75992859
(8R,9R,10R,13S,14S)-3-hydroxy-1,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 57254931
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(8R,9S,10R,12R,13R,14S)-12-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 21122715
12-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 13316764
5-hydroxy-4-(2-hydroxyethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 145417396
(8S,9S,10R,11S,13S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70889173
(8S,9R,10R,13S,14S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 69264506
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl]acetate
CID 67652341
(3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one
CID 95565198

Frequently Asked Questions

What is the IUPAC name of (2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one?
The IUPAC name of (2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one (CID 137474085) is (2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one.
What is the SMILES notation for (2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one?
The canonical SMILES for (2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one is CC1=CC[C@@H]2C(C1O)[C@]1(C)C(=O)CC[C@@H]21.
What is the InChIKey of (2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one?
The InChIKey is FTDAMODCYYOHAX-XJYNTAFBSA-N. The full InChI is InChI=1S/C13H18O2/c1-7-3-4-8-9-5-6-10(14)13(9,2)11(8)12(7)15/h3,8-9,11-12,15H,4-6H2,1-2H3/t8-,9-,11?,12?,13-/m0/s1.
What are the key properties of (2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one?
(2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one has a molecular weight of 206.28 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7S)-11-hydroxy-2,10-dimethyltricyclo[5.4.0.02,6]undec-9-en-3-one is sourced from PubChem (CID 137474085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).