[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate

C25H46O3 — CID 155546754

IUPAC[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C25H46O3/c1-8-19(3)22(26)28-17-13-18(2)10-11-21-24(6)15-9-14-23(4,5)20(24)12-16-25(21,7)27/h18-21,27H,8-17H2,1-7H3/t18?,19?,20-,21+,24-,25+/m0/s1
InChIKeyXNRNPTWKEUVJQF-MUWUXQIRSA-N
MW394.64 g/mol
LogP6.38
Rot. Bonds8

About [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate

[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate (PubChem CID 155546754) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate.

Molecular Properties

Compound Name[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate
PubChem CID155546754
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C25H46O3/c1-8-19(3)22(26)28-17-13-18(2)10-11-21-24(6)15-9-14-23(4,5)20(24)12-16-25(21,7)27/h18-21,27H,8-17H2,1-7H3/t18?,19?,20-,21+,24-,25+/m0/s1
InChIKeyXNRNPTWKEUVJQF-MUWUXQIRSA-N
XLogP6.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate with MolForge

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Related Compounds

Labdanolic acid
CID 23844029
Labdanic Acid Methyl Ester
CID 7057547
Labdanic Acid
CID 11186394
1-Naphthaleneacetic acid, 2-(acetyloxy)decahydro-2,5,5,8a-tetramethyl-, (1R,2R,4aS,8aS)-
CID 11130706
5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid
CID 3430304
NCGC00380376-01_C22H40O3_1-Naphthalenepentanol, decahydro-2-hydroxy-gamma,2,5,5,8a-pentamethyl-, alpha-acetate
CID 56776325
[(1S,2S,5S,7S,10R,11S,13S,14S)-13-(2-hydroxypropan-2-yl)-2,14-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadecanyl] acetate
CID 24983000
(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 11868539
[(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 21681319
2-[(1R,2R,4aR,5R,8aS)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 44585997
[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 3-methylpentanoate
CID 155510975
[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 155545828

Frequently Asked Questions

What is the IUPAC name of [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate?
The IUPAC name of [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate (CID 155546754) is [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate.
What is the SMILES notation for [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate?
The canonical SMILES for [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate is CCC(C)C(=O)OCCC(C)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate?
The InChIKey is XNRNPTWKEUVJQF-MUWUXQIRSA-N. The full InChI is InChI=1S/C25H46O3/c1-8-19(3)22(26)28-17-13-18(2)10-11-21-24(6)15-9-14-23(4,5)20(24)12-16-25(21,7)27/h18-21,27H,8-17H2,1-7H3/t18?,19?,20-,21+,24-,25+/m0/s1.
What are the key properties of [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate?
[5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate has a molecular weight of 394.64 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] 2-methylbutanoate is sourced from PubChem (CID 155546754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).