4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid

C24H38O6 — CID 14633066

IUPAC4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid
SMILESCC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/CO)[C@H](COC(=O)CCC(=O)O)[C@@H](O)C[C@@]12C
InChIInChI=1S/C24H38O6/c1-16(11-13-25)10-12-23(3)18(15-30-22(29)9-8-21(27)28)19(26)14-24(4)17(2)6-5-7-20(23)24/h6,11,18-20,25-26H,5,7-10,12-15H2,1-4H3,(H,27,28)/b16-11+/t18-,19+,20-,23+,24+/m1/s1
InChIKeyJDKUSIUPEUOZEW-MUFKJQONSA-N
MW422.56 g/mol
LogP3.86
Rot. Bonds9

About 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid

4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 14633066) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID14633066
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid
SMILESCC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/CO)[C@H](COC(=O)CCC(=O)O)[C@@H](O)C[C@@]12C
InChIInChI=1S/C24H38O6/c1-16(11-13-25)10-12-23(3)18(15-30-22(29)9-8-21(27)28)19(26)14-24(4)17(2)6-5-7-20(23)24/h6,11,18-20,25-26H,5,7-10,12-15H2,1-4H3,(H,27,28)/b16-11+/t18-,19+,20-,23+,24+/m1/s1
InChIKeyJDKUSIUPEUOZEW-MUFKJQONSA-N
XLogP3.86
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid (CID 14633066) is 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid is CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/CO)[C@H](COC(=O)CCC(=O)O)[C@@H](O)C[C@@]12C.
What is the InChIKey of 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is JDKUSIUPEUOZEW-MUFKJQONSA-N. The full InChI is InChI=1S/C24H38O6/c1-16(11-13-25)10-12-23(3)18(15-30-22(29)9-8-21(27)28)19(26)14-24(4)17(2)6-5-7-20(23)24/h6,11,18-20,25-26H,5,7-10,12-15H2,1-4H3,(H,27,28)/b16-11+/t18-,19+,20-,23+,24+/m1/s1.
What are the key properties of 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid?
4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 422.56 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,3S,4aR,8aR)-3-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 14633066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).