(2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one

C26H38O5 — CID 637015

IUPAC(2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
SMILESCO[C@@H]1O[C@@H](C2=CC(=O)O[C@H]2O)CC=C1CC/C=C(\C)CC[C@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C26H38O5/c1-17(11-13-21-18(2)9-7-15-26(21,3)4)8-6-10-19-12-14-22(30-25(19)29-5)20-16-23(27)31-24(20)28/h8-9,12,16,21-22,24-25,28H,6-7,10-11,13-15H2,1-5H3/b17-8+/t21-,22+,24+,25+/m0/s1
InChIKeyROWRTPPXNRLNTJ-JZKDEUOQSA-N
MW430.59 g/mol
LogP5.36
Rot. Bonds8

About (2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one

(2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one (PubChem CID 637015) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
PubChem CID637015
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name(2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
SMILESCO[C@@H]1O[C@@H](C2=CC(=O)O[C@H]2O)CC=C1CC/C=C(\C)CC[C@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C26H38O5/c1-17(11-13-21-18(2)9-7-15-26(21,3)4)8-6-10-19-12-14-22(30-25(19)29-5)20-16-23(27)31-24(20)28/h8-9,12,16,21-22,24-25,28H,6-7,10-11,13-15H2,1-5H3/b17-8+/t21-,22+,24+,25+/m0/s1
InChIKeyROWRTPPXNRLNTJ-JZKDEUOQSA-N
XLogP5.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

Manoalide
CID 6437368
Cacospongionolide B
CID 10386285
Luffariellolide
CID 5387248
Cacospongionolide E
CID 23243376
2-hydroxy-3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 5283542
CID 44575737
CID 44575737
2-hydroxy-3-[6-hydroxy-5-[4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 4009
Dysidiolide
CID 11269661
5-Hydroxy-4-{(S)-1-hydroxy-2-[(1S,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methyl-pent-4-enyl)-1,2,3,5,6,7,8,8a-octahydro-naphthalen-1-yl]-ethyl}-5H-furan-2-one
CID 10318951
Jxclivlczcuojg-caooackpsa-
CID 11338615
3-[(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 16115033
3-[(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 24741284

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
The IUPAC name of (2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one (CID 637015) is (2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one.
What is the SMILES notation for (2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
The canonical SMILES for (2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one is CO[C@@H]1O[C@@H](C2=CC(=O)O[C@H]2O)CC=C1CC/C=C(\C)CC[C@H]1C(C)=CCCC1(C)C.
What is the InChIKey of (2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
The InChIKey is ROWRTPPXNRLNTJ-JZKDEUOQSA-N. The full InChI is InChI=1S/C26H38O5/c1-17(11-13-21-18(2)9-7-15-26(21,3)4)8-6-10-19-12-14-22(30-25(19)29-5)20-16-23(27)31-24(20)28/h8-9,12,16,21-22,24-25,28H,6-7,10-11,13-15H2,1-5H3/b17-8+/t21-,22+,24+,25+/m0/s1.
What are the key properties of (2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one?
(2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one has a molecular weight of 430.59 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3-[(2R,6R)-6-methoxy-5-[(E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one is sourced from PubChem (CID 637015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).