(2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one

C25H36O4 — CID 54587115

IUPAC(2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one
SMILESC=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(C)CC(=O)C1=CC(=O)O[C@H]1O
InChIInChI=1S/C25H36O4/c1-16(2)8-6-12-24(4)13-7-9-20-19(24)11-10-17(3)25(20,5)15-21(26)18-14-22(27)29-23(18)28/h11,14,17,20,23,28H,1,6-10,12-13,15H2,2-5H3/t17-,20-,23-,24-,25-/m1/s1
InChIKeyIPBLGDJWQYKQGZ-WDNHSUACSA-N
MW400.56 g/mol
LogP5.27
Rot. Bonds7

About (2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one

(2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one (PubChem CID 54587115) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one
PubChem CID54587115
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one
SMILESC=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(C)CC(=O)C1=CC(=O)O[C@H]1O
InChIInChI=1S/C25H36O4/c1-16(2)8-6-12-24(4)13-7-9-20-19(24)11-10-17(3)25(20,5)15-21(26)18-14-22(27)29-23(18)28/h11,14,17,20,23,28H,1,6-10,12-13,15H2,2-5H3/t17-,20-,23-,24-,25-/m1/s1
InChIKeyIPBLGDJWQYKQGZ-WDNHSUACSA-N
XLogP5.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one?
The IUPAC name of (2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one (CID 54587115) is (2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one.
What is the SMILES notation for (2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one?
The canonical SMILES for (2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one is C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(C)CC(=O)C1=CC(=O)O[C@H]1O.
What is the InChIKey of (2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one?
The InChIKey is IPBLGDJWQYKQGZ-WDNHSUACSA-N. The full InChI is InChI=1S/C25H36O4/c1-16(2)8-6-12-24(4)13-7-9-20-19(24)11-10-17(3)25(20,5)15-21(26)18-14-22(27)29-23(18)28/h11,14,17,20,23,28H,1,6-10,12-13,15H2,2-5H3/t17-,20-,23-,24-,25-/m1/s1.
What are the key properties of (2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one?
(2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one has a molecular weight of 400.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 54587115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).