4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid

C29H46O8 — CID 124853458

IUPAC4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid
SMILESC/C=C(/C)C(=O)OCC(CCO)CC[C@]1(C)[C@H](C)CC[C@]2(CO)C(COC(=O)CCC(=O)O)=CCC[C@@H]21
InChIInChI=1S/C29H46O8/c1-5-20(2)27(35)37-17-22(13-16-30)12-14-28(4)21(3)11-15-29(19-31)23(7-6-8-24(28)29)18-36-26(34)10-9-25(32)33/h5,7,21-22,24,30-31H,6,8-19H2,1-4H3,(H,32,33)/b20-5-/t21-,22?,24-,28-,29+/m1/s1
InChIKeyOVBBFGXDDIFFMB-AVYCYMKKSA-N
MW522.68 g/mol
LogP4.43
Rot. Bonds14

About 4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid

4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 124853458) has the molecular formula C29H46O8 and a molecular weight of 522.68 g/mol. Its IUPAC name is 4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid
PubChem CID124853458
Molecular FormulaC29H46O8
Molecular Weight522.68 g/mol
Exact Mass522.32
IUPAC Name4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid
SMILESC/C=C(/C)C(=O)OCC(CCO)CC[C@]1(C)[C@H](C)CC[C@]2(CO)C(COC(=O)CCC(=O)O)=CCC[C@@H]21
InChIInChI=1S/C29H46O8/c1-5-20(2)27(35)37-17-22(13-16-30)12-14-28(4)21(3)11-15-29(19-31)23(7-6-8-24(28)29)18-36-26(34)10-9-25(32)33/h5,7,21-22,24,30-31H,6,8-19H2,1-4H3,(H,32,33)/b20-5-/t21-,22?,24-,28-,29+/m1/s1
InChIKeyOVBBFGXDDIFFMB-AVYCYMKKSA-N
XLogP4.43
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate
CID 163029409
(3R)-5-[(1S,2R,4aS,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 162915903
(3S)-5-[(1S,2R,4aR,8aS)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 38349651
(4aS,7R,8R,8aS)-8-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-7,8-dimethyl-4-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 163190030
[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 162998921
[3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate
CID 163012287
3-[[8-[2-(furan-3-yl)ethyl]-4-(hydroxymethyl)-7,8-dimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]methoxy]-3-oxopropanoic acid
CID 163009994
[(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 162907155
5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 23786409
(4aR,5S,6R,8aR)-5-(2-carboxyethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 71355867
(4aR,5S,6S,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 163083713
(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal
CID 162939506

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid (CID 124853458) is 4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid is C/C=C(/C)C(=O)OCC(CCO)CC[C@]1(C)[C@H](C)CC[C@]2(CO)C(COC(=O)CCC(=O)O)=CCC[C@@H]21.
What is the InChIKey of 4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is OVBBFGXDDIFFMB-AVYCYMKKSA-N. The full InChI is InChI=1S/C29H46O8/c1-5-20(2)27(35)37-17-22(13-16-30)12-14-28(4)21(3)11-15-29(19-31)23(7-6-8-24(28)29)18-36-26(34)10-9-25(32)33/h5,7,21-22,24,30-31H,6,8-19H2,1-4H3,(H,32,33)/b20-5-/t21-,22?,24-,28-,29+/m1/s1.
What are the key properties of 4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid?
4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 522.68 g/mol, XLogP of 4.43, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,5R,6R,8aR)-8a-(hydroxymethyl)-5-[(3S)-5-hydroxy-3-[[(Z)-2-methylbut-2-enoyl]oxymethyl]pentyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 124853458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).