(2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one

C13H16O2 — CID 56837720

IUPAC(2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one
SMILESCC(=O)[C@H]1C[C@H](C)C2(C=CC(=O)C=C2)C1
InChIInChI=1S/C13H16O2/c1-9-7-11(10(2)14)8-13(9)5-3-12(15)4-6-13/h3-6,9,11H,7-8H2,1-2H3/t9-,11-/m0/s1
InChIKeyFTFFMBRBKSQUIJ-ONGXEEELSA-N
MW204.27 g/mol
LogP2.30
Rot. Bonds1

About (2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one

(2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one (PubChem CID 56837720) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one.

Molecular Properties

Compound Name(2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one
PubChem CID56837720
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one
SMILESCC(=O)[C@H]1C[C@H](C)C2(C=CC(=O)C=C2)C1
InChIInChI=1S/C13H16O2/c1-9-7-11(10(2)14)8-13(9)5-3-12(15)4-6-13/h3-6,9,11H,7-8H2,1-2H3/t9-,11-/m0/s1
InChIKeyFTFFMBRBKSQUIJ-ONGXEEELSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(4aR,5S,7R,8aR)-4a,5-dimethyl-7-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 102400968
(4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one
CID 142963680
(6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793232
4-propan-2-yl-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione
CID 14475486
1-spiro[2.5]oct-7-en-5-ylethanone
CID 13097454
4a,5,6,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 59942605
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
(2R,6S)-2-hydroxy-4-(2-oxopropyl)-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 135009262
1-[(2R,5R,7R,8S,8aR)-5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
CID 11230153
(6S,8S,9R,10R,11S,13S,14R,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124514824

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one?
The IUPAC name of (2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one (CID 56837720) is (2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one.
What is the SMILES notation for (2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one?
The canonical SMILES for (2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one is CC(=O)[C@H]1C[C@H](C)C2(C=CC(=O)C=C2)C1.
What is the InChIKey of (2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one?
The InChIKey is FTFFMBRBKSQUIJ-ONGXEEELSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-7-11(10(2)14)8-13(9)5-3-12(15)4-6-13/h3-6,9,11H,7-8H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of (2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one?
(2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one has a molecular weight of 204.27 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one is sourced from PubChem (CID 56837720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).