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

C25H38O4 — CID 10453752

IUPAC3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one
SMILESC=C1CCC[C@H]2[C@](C)(CC/C(C)=C/C[C@@H](O)C3=CC(=O)OC3)[C@@H](C)[C@H](O)C[C@]12C
InChIInChI=1S/C25H38O4/c1-16(9-10-20(26)19-13-23(28)29-15-19)11-12-24(4)18(3)21(27)14-25(5)17(2)7-6-8-22(24)25/h9,13,18,20-22,26-27H,2,6-8,10-12,14-15H2,1,3-5H3/b16-9+/t18-,20+,21+,22-,24+,25+/m0/s1
InChIKeyYPTKOYKREVMBEA-ORHSZZIRSA-N
MW402.58 g/mol
LogP4.72
Rot. Bonds6

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

3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one (PubChem CID 10453752) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one
PubChem CID10453752
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one
SMILESC=C1CCC[C@H]2[C@](C)(CC/C(C)=C/C[C@@H](O)C3=CC(=O)OC3)[C@@H](C)[C@H](O)C[C@]12C
InChIInChI=1S/C25H38O4/c1-16(9-10-20(26)19-13-23(28)29-15-19)11-12-24(4)18(3)21(27)14-25(5)17(2)7-6-8-22(24)25/h9,13,18,20-22,26-27H,2,6-8,10-12,14-15H2,1,3-5H3/b16-9+/t18-,20+,21+,22-,24+,25+/m0/s1
InChIKeyYPTKOYKREVMBEA-ORHSZZIRSA-N
XLogP4.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one?
The IUPAC name of 3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one (CID 10453752) is 3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one?
The canonical SMILES for 3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one is C=C1CCC[C@H]2[C@](C)(CC/C(C)=C/C[C@@H](O)C3=CC(=O)OC3)[C@@H](C)[C@H](O)C[C@]12C.
What is the InChIKey of 3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one?
The InChIKey is YPTKOYKREVMBEA-ORHSZZIRSA-N. The full InChI is InChI=1S/C25H38O4/c1-16(9-10-20(26)19-13-23(28)29-15-19)11-12-24(4)18(3)21(27)14-25(5)17(2)7-6-8-22(24)25/h9,13,18,20-22,26-27H,2,6-8,10-12,14-15H2,1,3-5H3/b16-9+/t18-,20+,21+,22-,24+,25+/m0/s1.
What are the key properties of 3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one?
3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one has a molecular weight of 402.58 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,1R)-6-[(1S,2R,3R,4aS,8aS)-3-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-hydroxy-4-methylhex-3-enyl]-2H-furan-5-one is sourced from PubChem (CID 10453752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).