(1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one

C16H22O3 — CID 101386194

IUPAC(1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one
SMILESCC(=O)[C@@H]1C[C@@]2(C)C(=O)[C@@]3(C)C[C@@H]1[C@@H]2C[C@H]3C(C)=O
InChIInChI=1S/C16H22O3/c1-8(17)10-6-16(4)13-5-12(9(2)18)15(3,14(16)19)7-11(10)13/h10-13H,5-7H2,1-4H3/t10-,11-,12-,13-,15-,16+/m0/s1
InChIKeySDYDWDICDZSLSB-JKPJVAMOSA-N
MW262.35 g/mol
LogP2.42
Rot. Bonds2

About (1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one

(1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one (PubChem CID 101386194) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one.

Molecular Properties

Compound Name(1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one
PubChem CID101386194
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one
SMILESCC(=O)[C@@H]1C[C@@]2(C)C(=O)[C@@]3(C)C[C@@H]1[C@@H]2C[C@H]3C(C)=O
InChIInChI=1S/C16H22O3/c1-8(17)10-6-16(4)13-5-12(9(2)18)15(3,14(16)19)7-11(10)13/h10-13H,5-7H2,1-4H3/t10-,11-,12-,13-,15-,16+/m0/s1
InChIKeySDYDWDICDZSLSB-JKPJVAMOSA-N
XLogP2.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one with MolForge

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Related Compounds

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2-acetyl-4-oxocyclopentane-1-carboxylic acid
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CID 123475004
(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154083108
1-[(3S,6R,8S,9S,10R,11R,13S,14S,17S)-3,6,11-trihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11703007
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CID 125027777
(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125035519
(1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one?
The IUPAC name of (1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one (CID 101386194) is (1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one.
What is the SMILES notation for (1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one?
The canonical SMILES for (1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one is CC(=O)[C@@H]1C[C@@]2(C)C(=O)[C@@]3(C)C[C@@H]1[C@@H]2C[C@H]3C(C)=O.
What is the InChIKey of (1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one?
The InChIKey is SDYDWDICDZSLSB-JKPJVAMOSA-N. The full InChI is InChI=1S/C16H22O3/c1-8(17)10-6-16(4)13-5-12(9(2)18)15(3,14(16)19)7-11(10)13/h10-13H,5-7H2,1-4H3/t10-,11-,12-,13-,15-,16+/m0/s1.
What are the key properties of (1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one?
(1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one has a molecular weight of 262.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,6R,7S,9R)-5,9-diacetyl-1,3-dimethyltricyclo[4.3.1.03,7]decan-2-one is sourced from PubChem (CID 101386194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).