(S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one

C15H22O2 — CID 139583374

IUPAC(S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one
SMILESC=C1C2CCC13[C@H](C)C(=O)[C@@H](O)[C@@H](C)[C@]3(C)C2
InChIInChI=1S/C15H22O2/c1-8-11-5-6-15(8)10(3)13(17)12(16)9(2)14(15,4)7-11/h9-12,16H,1,5-7H2,2-4H3/t9-,10-,11?,12+,14+,15?/m1/s1
InChIKeyQDTSSRCDTBHKAG-CMYMSZEASA-N
MW234.34 g/mol
LogP2.56
Rot. Bonds

About (S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one

(S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one (PubChem CID 139583374) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one.

Molecular Properties

Compound Name(S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one
PubChem CID139583374
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one
SMILESC=C1C2CCC13[C@H](C)C(=O)[C@@H](O)[C@@H](C)[C@]3(C)C2
InChIInChI=1S/C15H22O2/c1-8-11-5-6-15(8)10(3)13(17)12(16)9(2)14(15,4)7-11/h9-12,16H,1,5-7H2,2-4H3/t9-,10-,11?,12+,14+,15?/m1/s1
InChIKeyQDTSSRCDTBHKAG-CMYMSZEASA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(R,2R,3R,6S,9R,10R)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one
CID 101239015
1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
CID 175728927
N-(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)acetamide
CID 15226169
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptan-1-amine
CID 21387451
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 140650831
(1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one
CID 130754394
5-hydroxy-3,3a-dimethyl-4-methylidene-3,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 14214945
(1S,2R,4R,7S,8R)-2-hydroxy-1,7,8-trimethyl-17-methylidene-15-oxatricyclo[9.3.2.14,8]heptadec-11-en-16-one
CID 162930135
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate
CID 155673445
(1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one
CID 51042634
(1R,2R,5R,8R)-2,7,7-trimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-3-one
CID 162404696
2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione
CID 102211526

Frequently Asked Questions

What is the IUPAC name of (S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one?
The IUPAC name of (S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one (CID 139583374) is (S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one.
What is the SMILES notation for (S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one?
The canonical SMILES for (S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one is C=C1C2CCC13[C@H](C)C(=O)[C@@H](O)[C@@H](C)[C@]3(C)C2.
What is the InChIKey of (S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one?
The InChIKey is QDTSSRCDTBHKAG-CMYMSZEASA-N. The full InChI is InChI=1S/C15H22O2/c1-8-11-5-6-15(8)10(3)13(17)12(16)9(2)14(15,4)7-11/h9-12,16H,1,5-7H2,2-4H3/t9-,10-,11?,12+,14+,15?/m1/s1.
What are the key properties of (S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one?
(S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-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 (S,2S,9S,10S)-hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one is sourced from PubChem (CID 139583374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).