Rubropunctatin

C21H22O5 — CID 6452445

IUPAC(9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione
SMILESCCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C
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
LogP3.20
Rot. Bonds6

About Rubropunctatin

Rubropunctatin (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 NameRubropunctatin
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
SMILESCCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C
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
XLogP3.20
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity834

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.20
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
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 Rubropunctatin?
The IUPAC name of Rubropunctatin (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 Rubropunctatin?
The canonical SMILES for Rubropunctatin is CCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C.
What is the InChIKey of Rubropunctatin?
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 Rubropunctatin?
Rubropunctatin has a molecular weight of 354.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Rubropunctatin is sourced from PubChem (CID 6452445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).