methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate

C21H36O3 — CID 163058690

IUPACmethyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO
InChIInChI=1S/C21H36O3/c1-15(11-14-22)7-9-17-16(19(23)24-5)8-10-18-20(2,3)12-6-13-21(17,18)4/h8,15,17-18,22H,6-7,9-14H2,1-5H3/t15-,17-,18-,21+/m0/s1
InChIKeyZYBRUCDLWWKGIM-QUJKESNLSA-N
MW336.52 g/mol
LogP4.74
Rot. Bonds6

About methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate

methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate (PubChem CID 163058690) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
PubChem CID163058690
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Namemethyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO
InChIInChI=1S/C21H36O3/c1-15(11-14-22)7-9-17-16(19(23)24-5)8-10-18-20(2,3)12-6-13-21(17,18)4/h8,15,17-18,22H,6-7,9-14H2,1-5H3/t15-,17-,18-,21+/m0/s1
InChIKeyZYBRUCDLWWKGIM-QUJKESNLSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 5,5,8a-trimethyl-1-[3-methyl-5-(2-methylpropanoyloxy)pentyl]-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 162957806
methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 11438207
methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 162935354
(1S,6R,8aR)-6-hydroxy-1-(5-hydroxy-3-methylpentyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 15541007
(1S,4aR,6R,8aR)-6-hydroxy-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 102372382
methyl 5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 15602381
(4aS,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
CID 162998371
methyl (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162973414
methyl (3S)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 163022787
6-pyrrolidin-1-ylhexyl (3S)-5-[(1R,4aS,8aS)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 118707328
(4aS,8S,8aS)-8-[(3S)-5-hydroxy-3-methylpentyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-ol
CID 68523233

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate (CID 163058690) is methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate is COC(=O)C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO.
What is the InChIKey of methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
The InChIKey is ZYBRUCDLWWKGIM-QUJKESNLSA-N. The full InChI is InChI=1S/C21H36O3/c1-15(11-14-22)7-9-17-16(19(23)24-5)8-10-18-20(2,3)12-6-13-21(17,18)4/h8,15,17-18,22H,6-7,9-14H2,1-5H3/t15-,17-,18-,21+/m0/s1.
What are the key properties of methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate?
methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate has a molecular weight of 336.52 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 163058690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).