(6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione

C25H32O5 — CID 162888840

IUPAC(6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione
SMILESCCCCCCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O
InChIInChI=1S/C25H32O5/c1-4-5-6-7-8-9-10-11-12-13-20(26)22-23-19-16-29-17(2)14-18(19)15-21(27)25(23,3)30-24(22)28/h14-16H,4-13H2,1-3H3/t25-/m0/s1
InChIKeyWBDMHJFKPACPKA-VWLOTQADSA-N
MW412.53 g/mol
LogP5.42
Rot. Bonds11

About (6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione

(6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione (PubChem CID 162888840) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is (6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione
PubChem CID162888840
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione
SMILESCCCCCCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O
InChIInChI=1S/C25H32O5/c1-4-5-6-7-8-9-10-11-12-13-20(26)22-23-19-16-29-17(2)14-18(19)15-21(27)25(23,3)30-24(22)28/h14-16H,4-13H2,1-3H3/t25-/m0/s1
InChIKeyWBDMHJFKPACPKA-VWLOTQADSA-N
XLogP5.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.42
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'}

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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
Rubropunctatin
CID 6452445
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
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
CID 16745662
[(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate
CID 155560813
(6aR)-3,6a-dimethyl-9-[(2R)-2-methyldodecanoyl]furo[2,3-h]isochromene-6,8-dione
CID 168295244
[3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 57326410
Rubrorotiorin
CID 12004205

Frequently Asked Questions

What is the IUPAC name of (6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione (CID 162888840) is (6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione is CCCCCCCCCCCC(=O)C1=C2C3=COC(C)=CC3=CC(=O)[C@]2(C)OC1=O.
What is the InChIKey of (6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione?
The InChIKey is WBDMHJFKPACPKA-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32O5/c1-4-5-6-7-8-9-10-11-12-13-20(26)22-23-19-16-29-17(2)14-18(19)15-21(27)25(23,3)30-24(22)28/h14-16H,4-13H2,1-3H3/t25-/m0/s1.
What are the key properties of (6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione?
(6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione has a molecular weight of 412.53 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 162888840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).