4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one

C20H30O3 — CID 52947374

IUPAC4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=CC(O)OC1=O
InChIInChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h12,15-17,21H,1,5-11H2,2-4H3/t15-,16-,17?,20+/m0/s1
InChIKeyRNPDONJEBKWTIQ-SEVYOHKTSA-N
MW318.46 g/mol
LogP4.37
Rot. Bonds3

About 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one

4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one (PubChem CID 52947374) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
PubChem CID52947374
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=CC(O)OC1=O
InChIInChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h12,15-17,21H,1,5-11H2,2-4H3/t15-,16-,17?,20+/m0/s1
InChIKeyRNPDONJEBKWTIQ-SEVYOHKTSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one?
The IUPAC name of 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one (CID 52947374) is 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=CC(O)OC1=O.
What is the InChIKey of 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one?
The InChIKey is RNPDONJEBKWTIQ-SEVYOHKTSA-N. The full InChI is InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h12,15-17,21H,1,5-11H2,2-4H3/t15-,16-,17?,20+/m0/s1.
What are the key properties of 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one?
4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one has a molecular weight of 318.46 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 52947374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).