(3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

C25H42O6 — CID 163195517

IUPAC(3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CC[C@@H]2C(C)(C)C[C@H](OC(=O)[C@@](C)(O)[C@H](C)O)C[C@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O
InChIInChI=1S/C25H42O6/c1-15(12-21(27)28)8-10-19-16(2)9-11-20-23(4,5)13-18(14-24(19,20)6)31-22(29)25(7,30)17(3)26/h9,15,17-20,26,30H,8,10-14H2,1-7H3,(H,27,28)/t15-,17+,18+,19-,20-,24-,25+/m1/s1
InChIKeyOTBHAYSBMVNSRJ-YNPKEXGXSA-N
MW438.61 g/mol
LogP4.33
Rot. Bonds8

About (3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

(3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 163195517) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is (3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
PubChem CID163195517
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name(3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CC[C@@H]2C(C)(C)C[C@H](OC(=O)[C@@](C)(O)[C@H](C)O)C[C@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O
InChIInChI=1S/C25H42O6/c1-15(12-21(27)28)8-10-19-16(2)9-11-20-23(4,5)13-18(14-24(19,20)6)31-22(29)25(7,30)17(3)26/h9,15,17-20,26,30H,8,10-14H2,1-7H3,(H,27,28)/t15-,17+,18+,19-,20-,24-,25+/m1/s1
InChIKeyOTBHAYSBMVNSRJ-YNPKEXGXSA-N
XLogP4.33
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid with MolForge

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Related Compounds

Higginsianin E
CID 156020113
[(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate
CID 45359858
Xylarenone F
CID 76321673
Xylarenone G
CID 76321674
(4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
CID 44393988
CID 44627605
CID 44627605
Lamesticumin B
CID 53262847
Abietic acid, glyceryl ester
CID 102116
methyl (2S)-2-[(3R,6S)-6-[(E)-6-(2-hydroxy-1,2,6-trimethylcyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoate
CID 127032427
(1S,4aS,6aR,8S,10aS,10bR)-1,4,4a,6a,7,8,9,10,10a,10b-Decahydro-1-hydroxy-1-(hydroxymethyl)-8,10b-dimethyl-2H-naphtho[2,1-c]pyran-2-one
CID 44627604
(1R,2R,4aS,4bR,6S,7S,10aS)-2-acetyloxy-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 118716355
Micromonohalimane A
CID 137645881

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid (CID 163195517) is (3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is CC1=CC[C@@H]2C(C)(C)C[C@H](OC(=O)[C@@](C)(O)[C@H](C)O)C[C@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O.
What is the InChIKey of (3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is OTBHAYSBMVNSRJ-YNPKEXGXSA-N. The full InChI is InChI=1S/C25H42O6/c1-15(12-21(27)28)8-10-19-16(2)9-11-20-23(4,5)13-18(14-24(19,20)6)31-22(29)25(7,30)17(3)26/h9,15,17-20,26,30H,8,10-14H2,1-7H3,(H,27,28)/t15-,17+,18+,19-,20-,24-,25+/m1/s1.
What are the key properties of (3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid?
(3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 438.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 163195517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).