(2Z,4Z,10Z,12Z)-8-[(E)-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 139583984

IUPAC(2Z,4Z,10Z,12Z)-8-[(E)-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=C/C(=O)OC(C(C)C(O)C(C)C(=O)/C=C/C(C)C(C)O)C(OC)/C=C\C=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/b16-13-,19-18+,20-17-,24-14-,25-22-
InChIKeyMXONVNSWVIIQFN-SQPXZVOOSA-N
MW660.89 g/mol
LogP5.79
Rot. Bonds12

About (2Z,4Z,10Z,12Z)-8-[(E)-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

(2Z,4Z,10Z,12Z)-8-[(E)-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 139583984) has the molecular formula C38H60O9 and a molecular weight of 660.89 g/mol. Its IUPAC name is (2Z,4Z,10Z,12Z)-8-[(E)-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 Name(2Z,4Z,10Z,12Z)-8-[(E)-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 CID139583984
Molecular FormulaC38H60O9
Molecular Weight660.89 g/mol
Exact Mass660.42
IUPAC Name(2Z,4Z,10Z,12Z)-8-[(E)-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=C/C(=O)OC(C(C)C(O)C(C)C(=O)/C=C/C(C)C(C)O)C(OC)/C=C\C=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/b16-13-,19-18+,20-17-,24-14-,25-22-
InChIKeyMXONVNSWVIIQFN-SQPXZVOOSA-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 (2Z,4Z,10Z,12Z)-8-[(E)-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 (2Z,4Z,10Z,12Z)-8-[(E)-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 (2Z,4Z,10Z,12Z)-8-[(E)-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 139583984) is (2Z,4Z,10Z,12Z)-8-[(E)-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 (2Z,4Z,10Z,12Z)-8-[(E)-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 (2Z,4Z,10Z,12Z)-8-[(E)-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=C/C(=O)OC(C(C)C(O)C(C)C(=O)/C=C/C(C)C(C)O)C(OC)/C=C\C=C(\C)CC1C2O.
What is the InChIKey of (2Z,4Z,10Z,12Z)-8-[(E)-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-SQPXZVOOSA-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/b16-13-,19-18+,20-17-,24-14-,25-22-.
What are the key properties of (2Z,4Z,10Z,12Z)-8-[(E)-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?
(2Z,4Z,10Z,12Z)-8-[(E)-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 (2Z,4Z,10Z,12Z)-8-[(E)-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 139583984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).