(9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one

C24H28O6 — CID 162879048

IUPAC(9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one
SMILESCC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)[C@@](O)(CC(C)=O)C2=CO1
InChIInChI=1S/C24H28O6/c1-5-7-8-10-20(26)21-18-12-16-11-17(9-6-2)29-14-19(16)24(28,13-15(3)25)23(18,4)30-22(21)27/h6,9,11-12,14,28H,5,7-8,10,13H2,1-4H3/t23-,24-/m1/s1
InChIKeyUPAZQNSNYGRMJX-DNQXCXABSA-N
MW412.48 g/mol
LogP3.77
Rot. Bonds8

About (9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one

(9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one (PubChem CID 162879048) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is (9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one.

Molecular Properties

Compound Name(9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one
PubChem CID162879048
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name(9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one
SMILESCC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)[C@@](O)(CC(C)=O)C2=CO1
InChIInChI=1S/C24H28O6/c1-5-7-8-10-20(26)21-18-12-16-11-17(9-6-2)29-14-19(16)24(28,13-15(3)25)23(18,4)30-22(21)27/h6,9,11-12,14,28H,5,7-8,10,13H2,1-4H3/t23-,24-/m1/s1
InChIKeyUPAZQNSNYGRMJX-DNQXCXABSA-N
XLogP3.77
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one
CID 162946404
(6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(Z)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 162992392
(6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(Z)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 162955565
(6aR)-3,6a-dimethyl-9-undecanoylfuro[2,3-h]isochromene-6,8-dione
CID 102115575
(3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione
CID 170990802
(1R,10R,13S)-13-decanoyl-5-[(2S)-2-hydroxypropyl]-10-methyl-4,11,14-trioxatetracyclo[8.4.0.01,13.02,7]tetradeca-2,5,7-triene-9,12-dione
CID 127028675
3,5-dimethyl-5-(2-oxopropyl)furan-2-one
CID 12997058
5-hydroxy-5-methyl-4-octylfuran-2-one
CID 15233113
(6aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione
CID 100918665
(6aS)-5-chloro-6a-methyl-9-[(2R)-2-methylbutanoyl]-3-[(3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
CID 162869057
(7S,8S)-5-chloro-7-hydroxy-3-[(3S,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8-(3-methyl-2-oxopent-3-enyl)-8H-isochromen-6-one
CID 162996556
3,6a-dimethyl-9-(2-methyldecanoyl)furo[2,3-h]isochromene-6,8-dione
CID 71440528

Frequently Asked Questions

What is the IUPAC name of (9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one?
The IUPAC name of (9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one (CID 162879048) is (9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one.
What is the SMILES notation for (9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one?
The canonical SMILES for (9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one is CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)[C@@](O)(CC(C)=O)C2=CO1.
What is the InChIKey of (9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one?
The InChIKey is UPAZQNSNYGRMJX-DNQXCXABSA-N. The full InChI is InChI=1S/C24H28O6/c1-5-7-8-10-20(26)21-18-12-16-11-17(9-6-2)29-14-19(16)24(28,13-15(3)25)23(18,4)30-22(21)27/h6,9,11-12,14,28H,5,7-8,10,13H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of (9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one?
(9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one has a molecular weight of 412.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one is sourced from PubChem (CID 162879048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).