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

C20H30O5 — CID 44575263

IUPAC4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@]1(CO)[C@H]2CC[C@]3(CO3)[C@@H](CCC3=CCOC3=O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C20H30O5/c1-18-8-6-16(22)19(2,11-21)14(18)5-9-20(12-25-20)15(18)4-3-13-7-10-24-17(13)23/h7,14-16,21-22H,3-6,8-12H2,1-2H3/t14-,15-,16+,18+,19-,20-/m0/s1
InChIKeyYQZCSRAURNLCEK-WZLKLWACSA-N
MW350.46 g/mol
LogP2.20
Rot. Bonds4

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

4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one (PubChem CID 44575263) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one
PubChem CID44575263
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one
SMILESC[C@]1(CO)[C@H]2CC[C@]3(CO3)[C@@H](CCC3=CCOC3=O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C20H30O5/c1-18-8-6-16(22)19(2,11-21)14(18)5-9-20(12-25-20)15(18)4-3-13-7-10-24-17(13)23/h7,14-16,21-22H,3-6,8-12H2,1-2H3/t14-,15-,16+,18+,19-,20-/m0/s1
InChIKeyYQZCSRAURNLCEK-WZLKLWACSA-N
XLogP2.20
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-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 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one (CID 44575263) is 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one is C[C@]1(CO)[C@H]2CC[C@]3(CO3)[C@@H](CCC3=CCOC3=O)[C@]2(C)CC[C@H]1O.
What is the InChIKey of 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is YQZCSRAURNLCEK-WZLKLWACSA-N. The full InChI is InChI=1S/C20H30O5/c1-18-8-6-16(22)19(2,11-21)14(18)5-9-20(12-25-20)15(18)4-3-13-7-10-24-17(13)23/h7,14-16,21-22H,3-6,8-12H2,1-2H3/t14-,15-,16+,18+,19-,20-/m0/s1.
What are the key properties of 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one?
4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 350.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 44575263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).