(1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene

C26H40O2 — CID 67833427

IUPAC(1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
SMILESCCCCCCO[C@@]12C[C@@H]1C[C@H]1[C@@H]3CCC4=C(CC=C(OC)C4)[C@H]3CC[C@@]12C
InChIInChI=1S/C26H40O2/c1-4-5-6-7-14-28-26-17-19(26)16-24-23-10-8-18-15-20(27-3)9-11-21(18)22(23)12-13-25(24,26)2/h9,19,22-24H,4-8,10-17H2,1-3H3/t19-,22+,23+,24-,25-,26-/m0/s1
InChIKeyHHEIOSCVVBXLSV-CAVKYZKFSA-N
MW384.60 g/mol
LogP6.81
Rot. Bonds7

About (1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene

(1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene (PubChem CID 67833427) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is (1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene.

Molecular Properties

Compound Name(1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
PubChem CID67833427
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name(1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene
SMILESCCCCCCO[C@@]12C[C@@H]1C[C@H]1[C@@H]3CCC4=C(CC=C(OC)C4)[C@H]3CC[C@@]12C
InChIInChI=1S/C26H40O2/c1-4-5-6-7-14-28-26-17-19(26)16-24-23-10-8-18-15-20(27-3)9-11-21(18)22(23)12-13-25(24,26)2/h9,19,22-24H,4-8,10-17H2,1-3H3/t19-,22+,23+,24-,25-,26-/m0/s1
InChIKeyHHEIOSCVVBXLSV-CAVKYZKFSA-N
XLogP6.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 56.81
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'}

Analyze (1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene?
The IUPAC name of (1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene (CID 67833427) is (1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene.
What is the SMILES notation for (1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene?
The canonical SMILES for (1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene is CCCCCCO[C@@]12C[C@@H]1C[C@H]1[C@@H]3CCC4=C(CC=C(OC)C4)[C@H]3CC[C@@]12C.
What is the InChIKey of (1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene?
The InChIKey is HHEIOSCVVBXLSV-CAVKYZKFSA-N. The full InChI is InChI=1S/C26H40O2/c1-4-5-6-7-14-28-26-17-19(26)16-24-23-10-8-18-15-20(27-3)9-11-21(18)22(23)12-13-25(24,26)2/h9,19,22-24H,4-8,10-17H2,1-3H3/t19-,22+,23+,24-,25-,26-/m0/s1.
What are the key properties of (1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene?
(1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene has a molecular weight of 384.60 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S,7S,10S)-6-hexoxy-14-methoxy-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-11(16),13-diene is sourced from PubChem (CID 67833427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).