(6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

C23H28O5 — CID 162955564

IUPAC(6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESC/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)[C@@H](C(=O)CCCCCCC)[C@@H]3C2=CO1
InChIInChI=1S/C23H28O5/c1-4-6-7-8-9-11-18(24)20-21-17-14-27-16(10-5-2)12-15(17)13-19(25)23(21,3)28-22(20)26/h5,10,12-14,20-21H,4,6-9,11H2,1-3H3/b10-5+/t20-,21-,23+/m0/s1
InChIKeyCWVIMHNAZVLFBM-NFVXHQKESA-N
MW384.47 g/mol
LogP4.35
Rot. Bonds8

About (6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

(6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 162955564) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID162955564
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESC/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)[C@@H](C(=O)CCCCCCC)[C@@H]3C2=CO1
InChIInChI=1S/C23H28O5/c1-4-6-7-8-9-11-18(24)20-21-17-14-27-16(10-5-2)12-15(17)13-19(25)23(21,3)28-22(20)26/h5,10,12-14,20-21H,4,6-9,11H2,1-3H3/b10-5+/t20-,21-,23+/m0/s1
InChIKeyCWVIMHNAZVLFBM-NFVXHQKESA-N
XLogP4.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (CID 162955564) is (6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is C/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)[C@@H](C(=O)CCCCCCC)[C@@H]3C2=CO1.
What is the InChIKey of (6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is CWVIMHNAZVLFBM-NFVXHQKESA-N. The full InChI is InChI=1S/C23H28O5/c1-4-6-7-8-9-11-18(24)20-21-17-14-27-16(10-5-2)12-15(17)13-19(25)23(21,3)28-22(20)26/h5,10,12-14,20-21H,4,6-9,11H2,1-3H3/b10-5+/t20-,21-,23+/m0/s1.
What are the key properties of (6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
(6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 384.47 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(E)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 162955564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).