2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol

C21H36O — CID 10566454

IUPAC2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol
SMILESC=C(C)CCC[C@@]1(C)CCC[C@H]2C1=CC[C@H](C)[C@]2(C)CCO
InChIInChI=1S/C21H36O/c1-16(2)8-6-12-20(4)13-7-9-19-18(20)11-10-17(3)21(19,5)14-15-22/h11,17,19,22H,1,6-10,12-15H2,2-5H3/t17-,19-,20-,21-/m0/s1
InChIKeyPUPVPNDVWGRFJZ-VMXMFDLUSA-N
MW304.52 g/mol
LogP5.89
Rot. Bonds6

About 2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol

2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol (PubChem CID 10566454) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol
PubChem CID10566454
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol
SMILESC=C(C)CCC[C@@]1(C)CCC[C@H]2C1=CC[C@H](C)[C@]2(C)CCO
InChIInChI=1S/C21H36O/c1-16(2)8-6-12-20(4)13-7-9-19-18(20)11-10-17(3)21(19,5)14-15-22/h11,17,19,22H,1,6-10,12-15H2,2-5H3/t17-,19-,20-,21-/m0/s1
InChIKeyPUPVPNDVWGRFJZ-VMXMFDLUSA-N
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one
CID 54587115
3-[(1R)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 10873122
(S)-[(1S,2R,5S,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-(furan-3-yl)methanol
CID 102594190
3-[2-[(1S,2R,5S,8aS)-1,2,5-trimethyl-5-(3-methylbut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one
CID 10000234
3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
CID 11014488
(2R)-2-hydroxy-3-[(1R)-1-hydroxy-2-[1,2,5-trimethyl-5-(3-methylbut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 134836350
(7S,8R,8aS)-4,4,7,8-tetramethyl-8-[(2Z)-3-methylpenta-2,4-dienyl]-1,2,3,6,7,8a-hexahydronaphthalene
CID 138964732
(6S)-1-ethenyl-6-methyl-6-(4-methylpent-4-enyl)cyclohexene
CID 11458376
[3-methyl-5-(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)pent-2-enyl] phosphono hydrogen phosphate
CID 74344292
[(1R,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
CID 172883439
(1R,4aS,5R,6S)-1,5,6-trimethyl-5-[(E)-3-methylhex-3-enyl]-2,3,4,4a,6,7-hexahydro-1H-naphthalene;ethane;propane
CID 144767743
[2-[[(1S,2S,4aR,8aR)-4a-[2-[(1S,2R,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-1,2-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate
CID 56926962

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol?
The IUPAC name of 2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol (CID 10566454) is 2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol.
What is the SMILES notation for 2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol?
The canonical SMILES for 2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol is C=C(C)CCC[C@@]1(C)CCC[C@H]2C1=CC[C@H](C)[C@]2(C)CCO.
What is the InChIKey of 2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol?
The InChIKey is PUPVPNDVWGRFJZ-VMXMFDLUSA-N. The full InChI is InChI=1S/C21H36O/c1-16(2)8-6-12-20(4)13-7-9-19-18(20)11-10-17(3)21(19,5)14-15-22/h11,17,19,22H,1,6-10,12-15H2,2-5H3/t17-,19-,20-,21-/m0/s1.
What are the key properties of 2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol?
2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol has a molecular weight of 304.52 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5R,8aR)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethanol is sourced from PubChem (CID 10566454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).