(3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one

C24H34O6 — CID 73214397

IUPAC(3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one
SMILESC/C(=C\CC[C@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@H]1C)CCCC(C)(C)O
InChIInChI=1S/C24H34O6/c1-15(8-6-12-23(3,4)29)9-7-13-24(5)16(2)20(22(28)30-24)21(27)18-11-10-17(25)14-19(18)26/h9-11,14,16,20,25-26,29H,6-8,12-13H2,1-5H3/b15-9+/t16-,20+,24+/m1/s1
InChIKeyXUOLHJGRVJSJIB-TXRCTXQESA-N
MW418.53 g/mol
LogP4.52
Rot. Bonds9

About (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one

(3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one (PubChem CID 73214397) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one
PubChem CID73214397
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one
SMILESC/C(=C\CC[C@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@H]1C)CCCC(C)(C)O
InChIInChI=1S/C24H34O6/c1-15(8-6-12-23(3,4)29)9-7-13-24(5)16(2)20(22(28)30-24)21(27)18-11-10-17(25)14-19(18)26/h9-11,14,16,20,25-26,29H,6-8,12-13H2,1-5H3/b15-9+/t16-,20+,24+/m1/s1
InChIKeyXUOLHJGRVJSJIB-TXRCTXQESA-N
XLogP4.52
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5R)-3-(2,4-dihydroxybenzoyl)-5-(4,8-dimethylnona-3,7-dienyl)-4,5-dimethyloxolan-2-one
CID 162990352
(3S,4R,5R)-3-(2,4-dihydroxybenzoyl)-4,5-dimethyl-5-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]oxolan-2-one
CID 10645355
(3R,4S,5R)-5-[(E)-4,8-dimethyl-6-oxonon-4-enyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one
CID 101026971
(2S)-1-(2,4-dihydroxyphenyl)-2-[3-[(2S,4R,5S)-4-hydroxy-5-methyl-5-(4-methylpent-3-enyl)oxolan-2-yl]but-2-enyl]-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
CID 162869484
(Z)-10-hydroxy-6,10-dimethylundec-5-en-2-one
CID 14537577
(2S,3R)-2-(4,8-dimethylnona-3,7-dienyl)-7-hydroxy-2,3-dimethyl-3H-furo[2,3-b]chromen-4-one
CID 162959945
(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one
CID 11036345
3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 143942458
3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one
CID 16681149
1-(2,4-dihydroxyphenyl)-3-[3-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]propan-1-one
CID 102193941
2-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-5-methoxy-2,7-dimethylchromen-8-ol
CID 171347162
[(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate
CID 71574037

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one (CID 73214397) is (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one is C/C(=C\CC[C@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@H]1C)CCCC(C)(C)O.
What is the InChIKey of (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one?
The InChIKey is XUOLHJGRVJSJIB-TXRCTXQESA-N. The full InChI is InChI=1S/C24H34O6/c1-15(8-6-12-23(3,4)29)9-7-13-24(5)16(2)20(22(28)30-24)21(27)18-11-10-17(25)14-19(18)26/h9-11,14,16,20,25-26,29H,6-8,12-13H2,1-5H3/b15-9+/t16-,20+,24+/m1/s1.
What are the key properties of (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one?
(3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one has a molecular weight of 418.53 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(E)-8-hydroxy-4,8-dimethylnon-3-enyl]-4,5-dimethyloxolan-2-one is sourced from PubChem (CID 73214397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).