(1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one

C15H18O3 — CID 163009457

IUPAC(1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one
SMILESCC1=CC[C@]23O[C@@]2(C)CCC2=C(C)C(=O)O[C@@H]2[C@@H]13
InChIInChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,11-12H,5-7H2,1-3H3/t11-,12+,14+,15-/m1/s1
InChIKeyFBMFZUVWPCVTSM-PAPYEOQZSA-N
MW246.31 g/mol
LogP2.52
Rot. Bonds

About (1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one

(1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one (PubChem CID 163009457) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one.

Molecular Properties

Compound Name(1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one
PubChem CID163009457
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one
SMILESCC1=CC[C@]23O[C@@]2(C)CCC2=C(C)C(=O)O[C@@H]2[C@@H]13
InChIInChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,11-12H,5-7H2,1-3H3/t11-,12+,14+,15-/m1/s1
InChIKeyFBMFZUVWPCVTSM-PAPYEOQZSA-N
XLogP2.52
TPSA38.83 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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one with MolForge

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Related Compounds

3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one
CID 85389848
CID 140538978
CID 140538978
(1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one
CID 162929899
[(1R,3S,5S,6R,10S)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
CID 76764519
[(1R,3S,5S,6R,10S,11R)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
CID 14466131
(5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
CID 162914696
6-butan-2-yl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
CID 146185914
(6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 101252065
(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
CID 162895650
(1R,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 124928607
(1S,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 23425416
(3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
CID 134992312

Frequently Asked Questions

What is the IUPAC name of (1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one?
The IUPAC name of (1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one (CID 163009457) is (1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one.
What is the SMILES notation for (1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one?
The canonical SMILES for (1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one is CC1=CC[C@]23O[C@@]2(C)CCC2=C(C)C(=O)O[C@@H]2[C@@H]13.
What is the InChIKey of (1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one?
The InChIKey is FBMFZUVWPCVTSM-PAPYEOQZSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,11-12H,5-7H2,1-3H3/t11-,12+,14+,15-/m1/s1.
What are the key properties of (1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one?
(1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one has a molecular weight of 246.31 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one is sourced from PubChem (CID 163009457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).