2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one

C25H40O6 — CID 162370944

IUPAC2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one
SMILESCC1=CC(=O)OC1C/C=C(\C)CC[C@@H]1[C@@]2(C)CC[C@@H](O)[C@](C)(CO)C2C(O)C[C@@]1(C)O
InChIInChI=1S/C25H40O6/c1-15(6-8-18-16(2)12-21(29)31-18)7-9-19-23(3)11-10-20(28)24(4,14-26)22(23)17(27)13-25(19,5)30/h6,12,17-20,22,26-28,30H,7-11,13-14H2,1-5H3/b15-6+/t17?,18?,19-,20-,22?,23-,24+,25-/m1/s1
InChIKeyWCXUHQRLXBOHIU-DYDICELHSA-N
MW436.59 g/mol
LogP2.88
Rot. Bonds6

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

2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one (PubChem CID 162370944) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one
PubChem CID162370944
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one
SMILESCC1=CC(=O)OC1C/C=C(\C)CC[C@@H]1[C@@]2(C)CC[C@@H](O)[C@](C)(CO)C2C(O)C[C@@]1(C)O
InChIInChI=1S/C25H40O6/c1-15(6-8-18-16(2)12-21(29)31-18)7-9-19-23(3)11-10-20(28)24(4,14-26)22(23)17(27)13-25(19,5)30/h6,12,17-20,22,26-28,30H,7-11,13-14H2,1-5H3/b15-6+/t17?,18?,19-,20-,22?,23-,24+,25-/m1/s1
InChIKeyWCXUHQRLXBOHIU-DYDICELHSA-N
XLogP2.88
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one?
The IUPAC name of 2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one (CID 162370944) is 2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one.
What is the SMILES notation for 2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one?
The canonical SMILES for 2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one is CC1=CC(=O)OC1C/C=C(\C)CC[C@@H]1[C@@]2(C)CC[C@@H](O)[C@](C)(CO)C2C(O)C[C@@]1(C)O.
What is the InChIKey of 2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one?
The InChIKey is WCXUHQRLXBOHIU-DYDICELHSA-N. The full InChI is InChI=1S/C25H40O6/c1-15(6-8-18-16(2)12-21(29)31-18)7-9-19-23(3)11-10-20(28)24(4,14-26)22(23)17(27)13-25(19,5)30/h6,12,17-20,22,26-28,30H,7-11,13-14H2,1-5H3/b15-6+/t17?,18?,19-,20-,22?,23-,24+,25-/m1/s1.
What are the key properties of 2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one?
2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one has a molecular weight of 436.59 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-[(1R,2R,5S,6R,8aS)-2,4,6-trihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-methyl-2H-furan-5-one is sourced from PubChem (CID 162370944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).