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

C25H38O3 — CID 5352106

IUPAC(2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one
SMILESC=C1CCC[C@H]2[C@](C)(CC/C(C)=C/C[C@H]3OC(=O)C=C3CO)[C@@H](C)CC[C@]12C
InChIInChI=1S/C25H38O3/c1-17(9-10-21-20(16-26)15-23(27)28-21)11-13-24(4)19(3)12-14-25(5)18(2)7-6-8-22(24)25/h9,15,19,21-22,26H,2,6-8,10-14,16H2,1,3-5H3/b17-9+/t19-,21+,22-,24+,25+/m0/s1
InChIKeyQQKDQHJTKIBERS-OGXBFCNVSA-N
MW386.58 g/mol
LogP5.75
Rot. Bonds6

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

(2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one (PubChem CID 5352106) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one
PubChem CID5352106
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one
SMILESC=C1CCC[C@H]2[C@](C)(CC/C(C)=C/C[C@H]3OC(=O)C=C3CO)[C@@H](C)CC[C@]12C
InChIInChI=1S/C25H38O3/c1-17(9-10-21-20(16-26)15-23(27)28-21)11-13-24(4)19(3)12-14-25(5)18(2)7-6-8-22(24)25/h9,15,19,21-22,26H,2,6-8,10-14,16H2,1,3-5H3/b17-9+/t19-,21+,22-,24+,25+/m0/s1
InChIKeyQQKDQHJTKIBERS-OGXBFCNVSA-N
XLogP5.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one?
The IUPAC name of (2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one (CID 5352106) is (2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one is C=C1CCC[C@H]2[C@](C)(CC/C(C)=C/C[C@H]3OC(=O)C=C3CO)[C@@H](C)CC[C@]12C.
What is the InChIKey of (2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one?
The InChIKey is QQKDQHJTKIBERS-OGXBFCNVSA-N. The full InChI is InChI=1S/C25H38O3/c1-17(9-10-21-20(16-26)15-23(27)28-21)11-13-24(4)19(3)12-14-25(5)18(2)7-6-8-22(24)25/h9,15,19,21-22,26H,2,6-8,10-14,16H2,1,3-5H3/b17-9+/t19-,21+,22-,24+,25+/m0/s1.
What are the key properties of (2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one?
(2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one has a molecular weight of 386.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl]-3-(hydroxymethyl)-2H-furan-5-one is sourced from PubChem (CID 5352106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).