(4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one

C16H22O3 — CID 155525865

IUPAC(4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
SMILESC=C(C)[C@@H]1C[C@@H](OC)/C(C)=C/CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C16H22O3/c1-10(2)13-9-14(18-4)11(3)6-5-7-12-8-15(13)19-16(12)17/h6,8,13-15H,1,5,7,9H2,2-4H3/b11-6+/t13-,14+,15-/m0/s1
InChIKeyAAPJKDZAKRLJMN-MSYXNMSRSA-N
MW262.35 g/mol
LogP3.18
Rot. Bonds2

About (4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one

(4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one (PubChem CID 155525865) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one.

Molecular Properties

Compound Name(4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
PubChem CID155525865
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
SMILESC=C(C)[C@@H]1C[C@@H](OC)/C(C)=C/CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C16H22O3/c1-10(2)13-9-14(18-4)11(3)6-5-7-12-8-15(13)19-16(12)17/h6,8,13-15H,1,5,7,9H2,2-4H3/b11-6+/t13-,14+,15-/m0/s1
InChIKeyAAPJKDZAKRLJMN-MSYXNMSRSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one?
The IUPAC name of (4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one (CID 155525865) is (4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one.
What is the SMILES notation for (4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one?
The canonical SMILES for (4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one is C=C(C)[C@@H]1C[C@@H](OC)/C(C)=C/CCC2=C[C@@H]1OC2=O.
What is the InChIKey of (4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one?
The InChIKey is AAPJKDZAKRLJMN-MSYXNMSRSA-N. The full InChI is InChI=1S/C16H22O3/c1-10(2)13-9-14(18-4)11(3)6-5-7-12-8-15(13)19-16(12)17/h6,8,13-15H,1,5,7,9H2,2-4H3/b11-6+/t13-,14+,15-/m0/s1.
What are the key properties of (4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one?
(4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one has a molecular weight of 262.35 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6R,8S,9S)-6-methoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one is sourced from PubChem (CID 155525865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).