(9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione

C21H22O5 — CID 6452445

IUPAC(9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione
SMILESC/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1
InChIInChI=1S/C21H22O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+/t21-/m1/s1
InChIKeySULYDLFVUNXAMP-WKOQKXSESA-N
MW354.40 g/mol
LogP3.63
Rot. Bonds6

About (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione

(9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione (PubChem CID 6452445) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione.

Molecular Properties

Compound Name(9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione
PubChem CID6452445
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione
SMILESC/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1
InChIInChI=1S/C21H22O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+/t21-/m1/s1
InChIKeySULYDLFVUNXAMP-WKOQKXSESA-N
XLogP3.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione with MolForge

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Related Compounds

(6aR,9R,9aR)-9-acetyl-3-((1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl)-6a-methyl-9,9a-dihydrofuro(2,3-h)isochromene-6,8-dione
CID 6451074
Monascorubrin
CID 12118084
Monascin
CID 12118082
Ankaflavin
CID 49834044
(3S,3aR,9aR)-9a-Methyl-3-octanoyl-6-((E)-prop-1-en-1-yl)-3a,4,8,9a-tetrahydro-2H-furo[3,2-g]isochromene-2,9(3H)-dione
CID 15294091
Trichoflectin
CID 6442235
Chaetoviridin E
CID 25108108
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
CID 16745662
(E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid
CID 155535576
[(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate
CID 155560813
(6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione
CID 162888840
(6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione
CID 168295244

Frequently Asked Questions

What is the IUPAC name of (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione?
The IUPAC name of (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione (CID 6452445) is (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione.
What is the SMILES notation for (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione?
The canonical SMILES for (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione is C/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1.
What is the InChIKey of (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione?
The InChIKey is SULYDLFVUNXAMP-WKOQKXSESA-N. The full InChI is InChI=1S/C21H22O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+/t21-/m1/s1.
What are the key properties of (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione?
(9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione has a molecular weight of 354.40 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione is sourced from PubChem (CID 6452445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).