Sclerotiorin

C21H23ClO5 — CID 6436015

IUPAC[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
SMILESCC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C)Cl
InChIInChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1
InChIKeySWJLTKXURNHVHE-UPWXJBBJSA-N
MW390.90 g/mol
LogP4.80
Rot. Bonds6

About Sclerotiorin

Sclerotiorin (PubChem CID 6436015) has the molecular formula C21H23ClO5 and a molecular weight of 390.90 g/mol. Its IUPAC name is [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate.

Molecular Properties

Compound NameSclerotiorin
PubChem CID6436015
Molecular FormulaC21H23ClO5
Molecular Weight390.90 g/mol
Exact Mass390.12
IUPAC Name[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
SMILESCC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C)Cl
InChIInChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1
InChIKeySWJLTKXURNHVHE-UPWXJBBJSA-N
XLogP4.80
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity841

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[5-chloranyl-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-bis(oxidanylidene)isochromen-7-yl] ethanoate
CID 12315418
7-epi-Sclerotiorin
CID 40517364
Deacetylsclerotiorin
CID 6476027
Chaetoviridin E
CID 25108108
Chaetoviridin G
CID 44250068
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
CID 16745662
(3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate
CID 16759445
(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
[3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 57326410
Isochromophilone Ia
CID 6438449
Rubrorotiorin
CID 12004205

Frequently Asked Questions

What is the IUPAC name of Sclerotiorin?
The IUPAC name of Sclerotiorin (CID 6436015) is [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate.
What is the SMILES notation for Sclerotiorin?
The canonical SMILES for Sclerotiorin is CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C)Cl.
What is the InChIKey of Sclerotiorin?
The InChIKey is SWJLTKXURNHVHE-UPWXJBBJSA-N. The full InChI is InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1.
What are the key properties of Sclerotiorin?
Sclerotiorin has a molecular weight of 390.90 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Sclerotiorin is sourced from PubChem (CID 6436015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).