(4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one

C17H22O3 — CID 139249544

IUPAC(4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one
SMILESCC12CC34C=C[C@@H]5OC(=O)CC[C@@]5(C)C3C(CC1C4)O2
InChIInChI=1S/C17H22O3/c1-15-5-4-13(18)19-12(15)3-6-17-8-10-7-11(14(15)17)20-16(10,2)9-17/h3,6,10-12,14H,4-5,7-9H2,1-2H3/t10?,11?,12-,14?,15+,16?,17?/m0/s1
InChIKeyFKQFZNDUCUNSRR-AWZUPJASSA-N
MW274.36 g/mol
LogP2.84
Rot. Bonds

About (4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one

(4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one (PubChem CID 139249544) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one.

Molecular Properties

Compound Name(4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one
PubChem CID139249544
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one
SMILESCC12CC34C=C[C@@H]5OC(=O)CC[C@@]5(C)C3C(CC1C4)O2
InChIInChI=1S/C17H22O3/c1-15-5-4-13(18)19-12(15)3-6-17-8-10-7-11(14(15)17)20-16(10,2)9-17/h3,6,10-12,14H,4-5,7-9H2,1-2H3/t10?,11?,12-,14?,15+,16?,17?/m0/s1
InChIKeyFKQFZNDUCUNSRR-AWZUPJASSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 12002656
(1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 46913874
(1S,6S,7S,9S,10S)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene
CID 102415613
3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzamide
CID 25111663
methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate
CID 54584997
2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid
CID 170456046
(1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
CID 102287405
9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one
CID 74109618
7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one
CID 71343638
(4S,7S,11R)-5,11-dimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one
CID 135044248
(3aR,4S,7aS)-3a,4-dimethyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 169408899
6-butyl-1-methyl-2-oxabicyclo[4.1.0]heptan-3-one
CID 15455654

Frequently Asked Questions

What is the IUPAC name of (4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one?
The IUPAC name of (4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one (CID 139249544) is (4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one.
What is the SMILES notation for (4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one?
The canonical SMILES for (4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one is CC12CC34C=C[C@@H]5OC(=O)CC[C@@]5(C)C3C(CC1C4)O2.
What is the InChIKey of (4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one?
The InChIKey is FKQFZNDUCUNSRR-AWZUPJASSA-N. The full InChI is InChI=1S/C17H22O3/c1-15-5-4-13(18)19-12(15)3-6-17-8-10-7-11(14(15)17)20-16(10,2)9-17/h3,6,10-12,14H,4-5,7-9H2,1-2H3/t10?,11?,12-,14?,15+,16?,17?/m0/s1.
What are the key properties of (4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one?
(4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one has a molecular weight of 274.36 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one is sourced from PubChem (CID 139249544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).