2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one

C24H30O5 — CID 10023791

IUPAC2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one
SMILESCC(C)=CC(O)C(=O)/C(C)=C/CC/C(C)=C/CC1(O)Oc2cccc(C)c2C1=O
InChIInChI=1S/C24H30O5/c1-15(2)14-19(25)22(26)18(5)10-6-8-16(3)12-13-24(28)23(27)21-17(4)9-7-11-20(21)29-24/h7,9-12,14,19,25,28H,6,8,13H2,1-5H3/b16-12+,18-10+
InChIKeyVVBKGKVVVDCESM-GSVJDQSGSA-N
MW398.50 g/mol
LogP4.22
Rot. Bonds8

About 2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one

2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one (PubChem CID 10023791) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one
PubChem CID10023791
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one
SMILESCC(C)=CC(O)C(=O)/C(C)=C/CC/C(C)=C/CC1(O)Oc2cccc(C)c2C1=O
InChIInChI=1S/C24H30O5/c1-15(2)14-19(25)22(26)18(5)10-6-8-16(3)12-13-24(28)23(27)21-17(4)9-7-11-20(21)29-24/h7,9-12,14,19,25,28H,6,8,13H2,1-5H3/b16-12+,18-10+
InChIKeyVVBKGKVVVDCESM-GSVJDQSGSA-N
XLogP4.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 53483972
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CID 590459
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CID 46885666
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CID 24763831
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CID 12699998
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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one?
The IUPAC name of 2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one (CID 10023791) is 2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one.
What is the SMILES notation for 2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one?
The canonical SMILES for 2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one is CC(C)=CC(O)C(=O)/C(C)=C/CC/C(C)=C/CC1(O)Oc2cccc(C)c2C1=O.
What is the InChIKey of 2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one?
The InChIKey is VVBKGKVVVDCESM-GSVJDQSGSA-N. The full InChI is InChI=1S/C24H30O5/c1-15(2)14-19(25)22(26)18(5)10-6-8-16(3)12-13-24(28)23(27)21-17(4)9-7-11-20(21)29-24/h7,9-12,14,19,25,28H,6,8,13H2,1-5H3/b16-12+,18-10+.
What are the key properties of 2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one?
2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one has a molecular weight of 398.50 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-8-oxododeca-2,6,10-trienyl]-4-methyl-1-benzofuran-3-one is sourced from PubChem (CID 10023791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).