(4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione

C46H72O7 — CID 162856890

IUPAC(4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione
SMILESCCCCC=CCCCCCCCCCCC[C@@]12C(=O)C(OC)=CC(=O)[C@]1(O)Oc1cc(OC)c(O)c(CCCCCCCCCC=CCCCC)c12
InChIInChI=1S/C46H72O7/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-45-42-37(33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)43(48)39(51-3)35-38(42)53-46(45,50)41(47)36-40(52-4)44(45)49/h11-14,35-36,48,50H,5-10,15-34H2,1-4H3/t45-,46+/m1/s1
InChIKeyCYXREEQZHGHCNP-LYINUXIMSA-N
MW737.07 g/mol
LogP11.85
Rot. Bonds30

About (4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione

(4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione (PubChem CID 162856890) has the molecular formula C46H72O7 and a molecular weight of 737.07 g/mol. Its IUPAC name is (4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione.

Molecular Properties

Compound Name(4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione
PubChem CID162856890
Molecular FormulaC46H72O7
Molecular Weight737.07 g/mol
Exact Mass736.53
IUPAC Name(4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione
SMILESCCCCC=CCCCCCCCCCCC[C@@]12C(=O)C(OC)=CC(=O)[C@]1(O)Oc1cc(OC)c(O)c(CCCCCCCCCC=CCCCC)c12
InChIInChI=1S/C46H72O7/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-45-42-37(33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)43(48)39(51-3)35-38(42)53-46(45,50)41(47)36-40(52-4)44(45)49/h11-14,35-36,48,50H,5-10,15-34H2,1-4H3/t45-,46+/m1/s1
InChIKeyCYXREEQZHGHCNP-LYINUXIMSA-N
XLogP11.85
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.07
LogP ≤ 511.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione?
The IUPAC name of (4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione (CID 162856890) is (4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione.
What is the SMILES notation for (4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione?
The canonical SMILES for (4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione is CCCCC=CCCCCCCCCCCC[C@@]12C(=O)C(OC)=CC(=O)[C@]1(O)Oc1cc(OC)c(O)c(CCCCCCCCCC=CCCCC)c12.
What is the InChIKey of (4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione?
The InChIKey is CYXREEQZHGHCNP-LYINUXIMSA-N. The full InChI is InChI=1S/C46H72O7/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-45-42-37(33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)43(48)39(51-3)35-38(42)53-46(45,50)41(47)36-40(52-4)44(45)49/h11-14,35-36,48,50H,5-10,15-34H2,1-4H3/t45-,46+/m1/s1.
What are the key properties of (4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione?
(4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione has a molecular weight of 737.07 g/mol, XLogP of 11.85, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-9b-heptadec-12-enyl-4a,8-dihydroxy-2,7-dimethoxy-9-pentadec-10-enyldibenzofuran-1,4-dione is sourced from PubChem (CID 162856890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).