(1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione

C13H16O3 — CID 135045724

IUPAC(1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
SMILESC=C1C[C@]23C[C@H]1C(=O)C[C@H]2CC[C@H](O)C3=O
InChIInChI=1S/C13H16O3/c1-7-5-13-6-9(7)11(15)4-8(13)2-3-10(14)12(13)16/h8-10,14H,1-6H2/t8-,9-,10+,13+/m1/s1
InChIKeyVDQISOYTBWSRCZ-DNJQJEMRSA-N
MW220.27 g/mol
LogP1.25
Rot. Bonds

About (1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione

(1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione (PubChem CID 135045724) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione.

Molecular Properties

Compound Name(1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
PubChem CID135045724
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
SMILESC=C1C[C@]23C[C@H]1C(=O)C[C@H]2CC[C@H](O)C3=O
InChIInChI=1S/C13H16O3/c1-7-5-13-6-9(7)11(15)4-8(13)2-3-10(14)12(13)16/h8-10,14H,1-6H2/t8-,9-,10+,13+/m1/s1
InChIKeyVDQISOYTBWSRCZ-DNJQJEMRSA-N
XLogP1.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,6R,9R)-3-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
CID 139092807
(1S,6R,9R)-10-methylidenetricyclo[7.2.1.01,6]dodecane-4,8-dione
CID 139249587
(1R,4R)-5,6-dimethylidenebicyclo[2.2.2]octan-2-one
CID 13302880
(2S,4aR,4bS,6aR,8R,10aS,10bS,12aR)-2,8-dihydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,12-tetradecahydrochrysene-1,11-dione
CID 93233001
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481
(1R,6R,9R)-6-methyl-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione
CID 102436648
(3R)-3,6-dihydroxycyclohexane-1,2-dione
CID 123290269
methyl (1R,6R)-7-methylidene-9-oxobicyclo[4.2.1]nonane-1-carboxylate
CID 10584475
(4S)-2-hydroxy-4,5,5-trimethylcyclohexan-1-one
CID 123845260
2-chloro-3,3-dicyclopropylcyclobutan-1-one
CID 14270179
5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
CID 3860435
7-methylidenebicyclo[3.2.0]heptan-1-ol
CID 131852208

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione?
The IUPAC name of (1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione (CID 135045724) is (1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione.
What is the SMILES notation for (1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione?
The canonical SMILES for (1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione is C=C1C[C@]23C[C@H]1C(=O)C[C@H]2CC[C@H](O)C3=O.
What is the InChIKey of (1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione?
The InChIKey is VDQISOYTBWSRCZ-DNJQJEMRSA-N. The full InChI is InChI=1S/C13H16O3/c1-7-5-13-6-9(7)11(15)4-8(13)2-3-10(14)12(13)16/h8-10,14H,1-6H2/t8-,9-,10+,13+/m1/s1.
What are the key properties of (1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione?
(1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione has a molecular weight of 220.27 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,9R)-3-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodecane-2,8-dione is sourced from PubChem (CID 135045724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).