8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one

C38H60O9 — CID 163047279

IUPAC8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one
SMILESCCCCCC1OCOC2(C)C=C(C)C=CC(=O)OC(C(C)C(O)C(C)C(=O)C=CC(C)C(C)O)C(OC)C=CC=C(C)CC1C2O
InChIInChI=1S/C38H60O9/c1-10-11-12-15-32-30-21-24(2)14-13-16-33(44-9)36(28(6)35(42)27(5)31(40)19-18-26(4)29(7)39)47-34(41)20-17-25(3)22-38(8,37(30)43)46-23-45-32/h13-14,16-20,22,26-30,32-33,35-37,39,42-43H,10-12,15,21,23H2,1-9H3
InChIKeyMXONVNSWVIIQFN-UHFFFAOYSA-N
MW660.89 g/mol
LogP5.79
Rot. Bonds12

About 8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one

8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one (PubChem CID 163047279) has the molecular formula C38H60O9 and a molecular weight of 660.89 g/mol. Its IUPAC name is 8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one.

Molecular Properties

Compound Name8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one
PubChem CID163047279
Molecular FormulaC38H60O9
Molecular Weight660.89 g/mol
Exact Mass660.42
IUPAC Name8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one
SMILESCCCCCC1OCOC2(C)C=C(C)C=CC(=O)OC(C(C)C(O)C(C)C(=O)C=CC(C)C(C)O)C(OC)C=CC=C(C)CC1C2O
InChIInChI=1S/C38H60O9/c1-10-11-12-15-32-30-21-24(2)14-13-16-33(44-9)36(28(6)35(42)27(5)31(40)19-18-26(4)29(7)39)47-34(41)20-17-25(3)22-38(8,37(30)43)46-23-45-32/h13-14,16-20,22,26-30,32-33,35-37,39,42-43H,10-12,15,21,23H2,1-9H3
InChIKeyMXONVNSWVIIQFN-UHFFFAOYSA-N
XLogP5.79
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?
The IUPAC name of 8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one (CID 163047279) is 8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one.
What is the SMILES notation for 8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?
The canonical SMILES for 8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one is CCCCCC1OCOC2(C)C=C(C)C=CC(=O)OC(C(C)C(O)C(C)C(=O)C=CC(C)C(C)O)C(OC)C=CC=C(C)CC1C2O.
What is the InChIKey of 8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?
The InChIKey is MXONVNSWVIIQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O9/c1-10-11-12-15-32-30-21-24(2)14-13-16-33(44-9)36(28(6)35(42)27(5)31(40)19-18-26(4)29(7)39)47-34(41)20-17-25(3)22-38(8,37(30)43)46-23-45-32/h13-14,16-20,22,26-30,32-33,35-37,39,42-43H,10-12,15,21,23H2,1-9H3.
What are the key properties of 8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?
8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one has a molecular weight of 660.89 g/mol, XLogP of 5.79, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,9-dihydroxy-4,8-dimethyl-5-oxodec-6-en-2-yl)-20-hydroxy-9-methoxy-1,3,13-trimethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one is sourced from PubChem (CID 163047279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).