(1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one

C15H18O3 — CID 134961874

IUPAC(1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one
SMILESCC1CC2OC(=O)[C@@]34CC5(C)C=CC13[C@@H](C[C@H]24)O5
InChIInChI=1S/C15H18O3/c1-8-5-10-9-6-11-14(8)4-3-13(2,18-11)7-15(9,14)12(16)17-10/h3-4,8-11H,5-7H2,1-2H3/t8?,9-,10?,11-,13?,14?,15+/m1/s1
InChIKeySEZFTSPXDZZOIE-CCXFKZIOSA-N
MW246.31 g/mol
LogP2.06
Rot. Bonds

About (1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one

(1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one (PubChem CID 134961874) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one.

Molecular Properties

Compound Name(1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one
PubChem CID134961874
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one
SMILESCC1CC2OC(=O)[C@@]34CC5(C)C=CC13[C@@H](C[C@H]24)O5
InChIInChI=1S/C15H18O3/c1-8-5-10-9-6-11-14(8)4-3-13(2,18-11)7-15(9,14)12(16)17-10/h3-4,8-11H,5-7H2,1-2H3/t8?,9-,10?,11-,13?,14?,15+/m1/s1
InChIKeySEZFTSPXDZZOIE-CCXFKZIOSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.06
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

(1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione
CID 164680435
(1R,3R,6R,7R,9R)-6,9-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98512064
(1R,12S,13R,16R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
CID 10710239
(1R,11S,12R,13S,16R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
CID 162982080
(3aR,6R,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 126687330
(1R,9R,11R,14S)-9,14-dimethyl-4,12-dioxatetracyclo[9.2.1.01,9.03,7]tetradeca-3(7),5-diene-8,13-dione
CID 14164941
6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 146254697
1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 58288601
5,5,11,11-tetramethyl-3,9-dioxatricyclo[6.3.0.02,6]undecane-4,10-dione
CID 170152284
CID 162964843
CID 162964843
7a-amino-6,6-difluoro-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 130351595
6,6-difluoro-7a-hydroxy-3,5-dimethyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 130351645

Frequently Asked Questions

What is the IUPAC name of (1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one?
The IUPAC name of (1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one (CID 134961874) is (1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one.
What is the SMILES notation for (1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one?
The canonical SMILES for (1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one is CC1CC2OC(=O)[C@@]34CC5(C)C=CC13[C@@H](C[C@H]24)O5.
What is the InChIKey of (1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one?
The InChIKey is SEZFTSPXDZZOIE-CCXFKZIOSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-5-10-9-6-11-14(8)4-3-13(2,18-11)7-15(9,14)12(16)17-10/h3-4,8-11H,5-7H2,1-2H3/t8?,9-,10?,11-,13?,14?,15+/m1/s1.
What are the key properties of (1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one?
(1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one is sourced from PubChem (CID 134961874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).