(6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid

C23H29ClO7 — CID 56676698

IUPAC(6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid
SMILESCC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(O)(C(C)C(C)O)[C@@H](C(=O)O)[C@H]3C2=CO1
InChIInChI=1S/C23H29ClO7/c1-6-11(2)7-8-14-9-15-16(10-30-14)17-18(21(27)28)23(29,12(3)13(4)25)31-22(17,5)20(26)19(15)24/h7-13,17-18,25,29H,6H2,1-5H3,(H,27,28)/b8-7+/t11-,12?,13?,17+,18+,22-,23?/m0/s1
InChIKeyTVZGDEYWRLMKPX-POQNFFFHSA-N
MW452.93 g/mol
LogP3.27
Rot. Bonds6

About (6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid

(6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid (PubChem CID 56676698) has the molecular formula C23H29ClO7 and a molecular weight of 452.93 g/mol. Its IUPAC name is (6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid.

Molecular Properties

Compound Name(6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid
PubChem CID56676698
Molecular FormulaC23H29ClO7
Molecular Weight452.93 g/mol
Exact Mass452.16
IUPAC Name(6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid
SMILESCC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(O)(C(C)C(C)O)[C@@H](C(=O)O)[C@H]3C2=CO1
InChIInChI=1S/C23H29ClO7/c1-6-11(2)7-8-14-9-15-16(10-30-14)17-18(21(27)28)23(29,12(3)13(4)25)31-22(17,5)20(26)19(15)24/h7-13,17-18,25,29H,6H2,1-5H3,(H,27,28)/b8-7+/t11-,12?,13?,17+,18+,22-,23?/m0/s1
InChIKeyTVZGDEYWRLMKPX-POQNFFFHSA-N
XLogP3.27
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid?
The IUPAC name of (6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid (CID 56676698) is (6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid.
What is the SMILES notation for (6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid?
The canonical SMILES for (6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid is CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(O)(C(C)C(C)O)[C@@H](C(=O)O)[C@H]3C2=CO1.
What is the InChIKey of (6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid?
The InChIKey is TVZGDEYWRLMKPX-POQNFFFHSA-N. The full InChI is InChI=1S/C23H29ClO7/c1-6-11(2)7-8-14-9-15-16(10-30-14)17-18(21(27)28)23(29,12(3)13(4)25)31-22(17,5)20(26)19(15)24/h7-13,17-18,25,29H,6H2,1-5H3,(H,27,28)/b8-7+/t11-,12?,13?,17+,18+,22-,23?/m0/s1.
What are the key properties of (6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid?
(6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid has a molecular weight of 452.93 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9S,9aS)-5-chloro-8-hydroxy-8-(3-hydroxybutan-2-yl)-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]-6-oxo-9,9a-dihydrofuro[2,3-h]isochromene-9-carboxylic acid is sourced from PubChem (CID 56676698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).