(1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C20H30O2 — CID 11415420

IUPAC(1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCCCCCCCCC1=C(OC)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C20H30O2/c1-3-4-5-6-7-8-9-10-16-19(21)17-14-11-12-15(13-14)18(17)20(16)22-2/h11-12,14-15,17-18H,3-10,13H2,1-2H3/t14-,15+,17-,18+/m1/s1
InChIKeyRDMQJJQAJHWRSS-ATLSCFEFSA-N
MW302.46 g/mol
LogP5.05
Rot. Bonds9

About (1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 11415420) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID11415420
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCCCCCCCCC1=C(OC)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C20H30O2/c1-3-4-5-6-7-8-9-10-16-19(21)17-14-11-12-15(13-14)18(17)20(16)22-2/h11-12,14-15,17-18H,3-10,13H2,1-2H3/t14-,15+,17-,18+/m1/s1
InChIKeyRDMQJJQAJHWRSS-ATLSCFEFSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 11415420) is (1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CCCCCCCCCC1=C(OC)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is RDMQJJQAJHWRSS-ATLSCFEFSA-N. The full InChI is InChI=1S/C20H30O2/c1-3-4-5-6-7-8-9-10-16-19(21)17-14-11-12-15(13-14)18(17)20(16)22-2/h11-12,14-15,17-18H,3-10,13H2,1-2H3/t14-,15+,17-,18+/m1/s1.
What are the key properties of (1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 302.46 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-5-methoxy-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 11415420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).