(1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one

C11H12O2 — CID 130993218

IUPAC(1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
SMILESCOC12[C@@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)[C@H]1[C@@H]5[C@@H]42
InChIInChI=1S/C11H12O2/c1-13-11-7-4-2-3-5(7)9(11)10(12)6(3)8(4)11/h3-9H,2H2,1H3/t3-,4+,5-,6+,7+,8+,9+,11?/m0/s1
InChIKeyOASLWLFYQLRSIS-TYKOZWKYSA-N
MW176.21 g/mol
LogP0.71
Rot. Bonds1

About (1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one

(1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one (PubChem CID 130993218) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one.

Molecular Properties

Compound Name(1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
PubChem CID130993218
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
SMILESCOC12[C@@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)[C@H]1[C@@H]5[C@@H]42
InChIInChI=1S/C11H12O2/c1-13-11-7-4-2-3-5(7)9(11)10(12)6(3)8(4)11/h3-9H,2H2,1H3/t3-,4+,5-,6+,7+,8+,9+,11?/m0/s1
InChIKeyOASLWLFYQLRSIS-TYKOZWKYSA-N
XLogP0.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 146031613
(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 98044415
(1R,2S,3S,5R,6S,8S,9R,10R)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99769752
(1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 146031405
(1R,2R,3R,5R,6S,7R,8R,9R,10S)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99845168
(1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 18389734
[(1R,2R,3S,5R,6R,8R,9S,10R,11R,12R)-7-oxo-1-hexacyclo[6.5.0.02,6.03,11.05,10.09,12]tridecanyl] acetate
CID 10538254
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
[(1R,2S,3R,5S,6S,7S,9R,10S)-8-acetyloxy-11-oxo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl] acetate
CID 124919984
(1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 146031272
(1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione
CID 10247945
(1S,2S,3R,4S,5S,7S,8S,9R)-4-(4-propyl-1,4-diazepane-1-carbonyl)pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
CID 124860938

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one?
The IUPAC name of (1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one (CID 130993218) is (1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one.
What is the SMILES notation for (1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one?
The canonical SMILES for (1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one is COC12[C@@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)[C@H]1[C@@H]5[C@@H]42.
What is the InChIKey of (1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one?
The InChIKey is OASLWLFYQLRSIS-TYKOZWKYSA-N. The full InChI is InChI=1S/C11H12O2/c1-13-11-7-4-2-3-5(7)9(11)10(12)6(3)8(4)11/h3-9H,2H2,1H3/t3-,4+,5-,6+,7+,8+,9+,11?/m0/s1.
What are the key properties of (1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one?
(1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one has a molecular weight of 176.21 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one is sourced from PubChem (CID 130993218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).