(1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

C14H24O — CID 163034278

IUPAC(1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
SMILESCC(C)[C@@H]1CC[C@](C)(O)[C@H]2CCC=C[C@@H]12
InChIInChI=1S/C14H24O/c1-10(2)11-8-9-14(3,15)13-7-5-4-6-12(11)13/h4,6,10-13,15H,5,7-9H2,1-3H3/t11-,12-,13-,14-/m0/s1
InChIKeyGIOSSFCGQAGYSG-XUXIUFHCSA-N
MW208.34 g/mol
LogP3.39
Rot. Bonds1

About (1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

(1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol (PubChem CID 163034278) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is (1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
PubChem CID163034278
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name(1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
SMILESCC(C)[C@@H]1CC[C@](C)(O)[C@H]2CCC=C[C@@H]12
InChIInChI=1S/C14H24O/c1-10(2)11-8-9-14(3,15)13-7-5-4-6-12(11)13/h4,6,10-13,15H,5,7-9H2,1-3H3/t11-,12-,13-,14-/m0/s1
InChIKeyGIOSSFCGQAGYSG-XUXIUFHCSA-N
XLogP3.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.39
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

(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360
(4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 6428325
(1S,4S,4aR,7R,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,7-diol
CID 44566715
(1S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 25195166
5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 73198139
(4aR,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 101381938
(1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
CID 146157343
8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 73190634
(4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 102401772
(1S,4S)-6-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-2,3,4,4a,8,8a-hexahydronaphthalen-1-ol
CID 162821030
(1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
CID 21140311
(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde
CID 163049287

Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol?
The IUPAC name of (1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol (CID 163034278) is (1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol.
What is the SMILES notation for (1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol?
The canonical SMILES for (1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol is CC(C)[C@@H]1CC[C@](C)(O)[C@H]2CCC=C[C@@H]12.
What is the InChIKey of (1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol?
The InChIKey is GIOSSFCGQAGYSG-XUXIUFHCSA-N. The full InChI is InChI=1S/C14H24O/c1-10(2)11-8-9-14(3,15)13-7-5-4-6-12(11)13/h4,6,10-13,15H,5,7-9H2,1-3H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol?
(1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol has a molecular weight of 208.34 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol is sourced from PubChem (CID 163034278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).