(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

C24H28O6 — CID 10645355

IUPAC(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
SMILESC/C(=C\CC[C@@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@H]1C)Cc1cc(C)co1
InChIInChI=1S/C24H28O6/c1-14(10-18-11-15(2)13-29-18)6-5-9-24(4)16(3)21(23(28)30-24)22(27)19-8-7-17(25)12-20(19)26/h6-8,11-13,16,21,25-26H,5,9-10H2,1-4H3/b14-6+/t16-,21+,24-/m1/s1
InChIKeyIVRBZHGZUKMJJC-RYLLUPBGSA-N
MW412.48 g/mol
LogP4.72
Rot. Bonds7

About (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

(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 (PubChem CID 10645355) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10645355
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name(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
SMILESC/C(=C\CC[C@@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@H]1C)Cc1cc(C)co1
InChIInChI=1S/C24H28O6/c1-14(10-18-11-15(2)13-29-18)6-5-9-24(4)16(3)21(23(28)30-24)22(27)19-8-7-17(25)12-20(19)26/h6-8,11-13,16,21,25-26H,5,9-10H2,1-4H3/b14-6+/t16-,21+,24-/m1/s1
InChIKeyIVRBZHGZUKMJJC-RYLLUPBGSA-N
XLogP4.72
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.72
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\CC[C@@]1(C)OC(=O)[C@H](C(=O)c2ccc(O)cc2O)[C@H]1C)Cc1cc(C)co1.
What is the InChIKey of (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?
The InChIKey is IVRBZHGZUKMJJC-RYLLUPBGSA-N. The full InChI is InChI=1S/C24H28O6/c1-14(10-18-11-15(2)13-29-18)6-5-9-24(4)16(3)21(23(28)30-24)22(27)19-8-7-17(25)12-20(19)26/h6-8,11-13,16,21,25-26H,5,9-10H2,1-4H3/b14-6+/t16-,21+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 412.48 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10645355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).