(1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one

C12H14O3 — CID 101194652

IUPAC(1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
SMILESCO[C@@]12OC[C@H]3C=CC[C@@H](C=CC1=O)[C@H]32
InChIInChI=1S/C12H14O3/c1-14-12-10(13)6-5-8-3-2-4-9(7-15-12)11(8)12/h2,4-6,8-9,11H,3,7H2,1H3/t8-,9+,11+,12+/m0/s1
InChIKeyWAXHUYFZUPNFRY-LUTQBAROSA-N
MW206.24 g/mol
LogP1.31
Rot. Bonds1

About (1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one

(1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one (PubChem CID 101194652) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one.

Molecular Properties

Compound Name(1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
PubChem CID101194652
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
SMILESCO[C@@]12OC[C@H]3C=CC[C@@H](C=CC1=O)[C@H]32
InChIInChI=1S/C12H14O3/c1-14-12-10(13)6-5-8-3-2-4-9(7-15-12)11(8)12/h2,4-6,8-9,11H,3,7H2,1H3/t8-,9+,11+,12+/m0/s1
InChIKeyWAXHUYFZUPNFRY-LUTQBAROSA-N
XLogP1.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one with MolForge

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Related Compounds

(1R,4R,8R,12R)-1-methoxy-8-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 10489101
(1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11622651
(1R,4R,8S,12S)-1-methoxy-9-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11629918
(1R,4R,8R,12S)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11672908
2,2-diethoxy-3a,4-dihydro-3H-inden-1-one
CID 140990587
methyl (1R,4R,8S,12R)-1-methoxy-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 10849186
(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 10881743
(1R,4R,8S,12R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-1-methoxy-4-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11537322
methyl (1R,4R,8S,12R)-1-methoxy-4-methyl-11-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-diene-8-carboxylate
CID 11579994
(1R,4R,8R,12S)-1-methoxy-4,8-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11615592
(1R,4R,7S,8S,12S)-1-methoxy-7-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11658609
(1R,4R,7S,8S,12S)-1-methoxy-7,9-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11658704

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The IUPAC name of (1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one (CID 101194652) is (1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one.
What is the SMILES notation for (1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The canonical SMILES for (1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one is CO[C@@]12OC[C@H]3C=CC[C@@H](C=CC1=O)[C@H]32.
What is the InChIKey of (1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
The InChIKey is WAXHUYFZUPNFRY-LUTQBAROSA-N. The full InChI is InChI=1S/C12H14O3/c1-14-12-10(13)6-5-8-3-2-4-9(7-15-12)11(8)12/h2,4-6,8-9,11H,3,7H2,1H3/t8-,9+,11+,12+/m0/s1.
What are the key properties of (1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one?
(1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one has a molecular weight of 206.24 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8S,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one is sourced from PubChem (CID 101194652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).