2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one

C21H26O5 — CID 146684292

IUPAC2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CCC1=CC(c2cc(O)ccc2O)OC1=O
InChIInChI=1S/C21H26O5/c1-12-4-9-19(24)21(2,3)16(12)7-5-13-10-18(26-20(13)25)15-11-14(22)6-8-17(15)23/h6,8,10-11,16,18-19,22-24H,1,4-5,7,9H2,2-3H3/t16-,18?,19+/m1/s1
InChIKeyFCBRYGVFLPXTSC-WDOSNPKHSA-N
MW358.43 g/mol
LogP3.76
Rot. Bonds4

About 2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one

2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one (PubChem CID 146684292) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one
PubChem CID146684292
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CCC1=CC(c2cc(O)ccc2O)OC1=O
InChIInChI=1S/C21H26O5/c1-12-4-9-19(24)21(2,3)16(12)7-5-13-10-18(26-20(13)25)15-11-14(22)6-8-17(15)23/h6,8,10-11,16,18-19,22-24H,1,4-5,7,9H2,2-3H3/t16-,18?,19+/m1/s1
InChIKeyFCBRYGVFLPXTSC-WDOSNPKHSA-N
XLogP3.76
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one?
The IUPAC name of 2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one (CID 146684292) is 2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one?
The canonical SMILES for 2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one is C=C1CC[C@H](O)C(C)(C)[C@@H]1CCC1=CC(c2cc(O)ccc2O)OC1=O.
What is the InChIKey of 2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one?
The InChIKey is FCBRYGVFLPXTSC-WDOSNPKHSA-N. The full InChI is InChI=1S/C21H26O5/c1-12-4-9-19(24)21(2,3)16(12)7-5-13-10-18(26-20(13)25)15-11-14(22)6-8-17(15)23/h6,8,10-11,16,18-19,22-24H,1,4-5,7,9H2,2-3H3/t16-,18?,19+/m1/s1.
What are the key properties of 2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one?
2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one has a molecular weight of 358.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxyphenyl)-4-[2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 146684292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).