3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one

C28H33NO9 — CID 123149241

IUPAC3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one
SMILESCOc1cc(C=C2C=C(C=CC3C4(CCC5[C@]3(C)CC[C@@H](O)[C@@]5(C)CO)CO4)C(=O)O2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C28H33NO9/c1-26-8-7-23(31)27(2,14-30)21(26)6-9-28(15-37-28)22(26)5-4-17-13-18(38-25(17)33)10-16-11-19(29(34)35)24(32)20(12-16)36-3/h4-5,10-13,21-23,30-32H,6-9,14-15H2,1-3H3/t21?,22?,23-,26+,27+,28?/m1/s1
InChIKeyGNXNBSUIAGAQGB-NXCUDHMQSA-N
MW527.57 g/mol
LogP3.64
Rot. Bonds6

About 3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one

3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one (PubChem CID 123149241) has the molecular formula C28H33NO9 and a molecular weight of 527.57 g/mol. Its IUPAC name is 3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one.

Molecular Properties

Compound Name3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one
PubChem CID123149241
Molecular FormulaC28H33NO9
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one
SMILESCOc1cc(C=C2C=C(C=CC3C4(CCC5[C@]3(C)CC[C@@H](O)[C@@]5(C)CO)CO4)C(=O)O2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C28H33NO9/c1-26-8-7-23(31)27(2,14-30)21(26)6-9-28(15-37-28)22(26)5-4-17-13-18(38-25(17)33)10-16-11-19(29(34)35)24(32)20(12-16)36-3/h4-5,10-13,21-23,30-32H,6-9,14-15H2,1-3H3/t21?,22?,23-,26+,27+,28?/m1/s1
InChIKeyGNXNBSUIAGAQGB-NXCUDHMQSA-N
XLogP3.64
TPSA151.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one 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 3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one?
The IUPAC name of 3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one (CID 123149241) is 3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one.
What is the SMILES notation for 3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one?
The canonical SMILES for 3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one is COc1cc(C=C2C=C(C=CC3C4(CCC5[C@]3(C)CC[C@@H](O)[C@@]5(C)CO)CO4)C(=O)O2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one?
The InChIKey is GNXNBSUIAGAQGB-NXCUDHMQSA-N. The full InChI is InChI=1S/C28H33NO9/c1-26-8-7-23(31)27(2,14-30)21(26)6-9-28(15-37-28)22(26)5-4-17-13-18(38-25(17)33)10-16-11-19(29(34)35)24(32)20(12-16)36-3/h4-5,10-13,21-23,30-32H,6-9,14-15H2,1-3H3/t21?,22?,23-,26+,27+,28?/m1/s1.
What are the key properties of 3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one?
3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one has a molecular weight of 527.57 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]furan-2-one is sourced from PubChem (CID 123149241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).