(1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol

C15H26O — CID 162911618

IUPAC(1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol
SMILESCC1=C[C@@H]2[C@@H](CC1)[C@@H](C)CC[C@]2(O)C(C)C
InChIInChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1
InChIKeyMUROKQYXIPVTGD-XQLPTFJDSA-N
MW222.37 g/mol
LogP3.78
Rot. Bonds1

About (1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol

(1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol (PubChem CID 162911618) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol
PubChem CID162911618
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol
SMILESCC1=C[C@@H]2[C@@H](CC1)[C@@H](C)CC[C@]2(O)C(C)C
InChIInChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1
InChIKeyMUROKQYXIPVTGD-XQLPTFJDSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol with MolForge

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Related Compounds

3-[[(4aS,5R,8S,8aR)-8-hydroxy-5-methyl-8-propan-2-yl-4,4a,5,6,7,8a-hexahydro-3H-naphthalen-2-yl]methoxy]-3-oxopropanoic acid
CID 162984407
4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalene-1,2-diol
CID 163016977
(1R,4R,4aS)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
CID 91748042
1-(2,4-dimethylcyclohex-3-en-1-yl)ethanol
CID 118112369
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid
CID 44633377
(1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one
CID 162817009
CID 101002355
CID 101002355
(1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol
CID 139591646
(4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene
CID 11241437
1-chloroethoxycarbonyl 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
CID 51035086
(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360

Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol?
The IUPAC name of (1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol (CID 162911618) is (1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol.
What is the SMILES notation for (1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol?
The canonical SMILES for (1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol is CC1=C[C@@H]2[C@@H](CC1)[C@@H](C)CC[C@]2(O)C(C)C.
What is the InChIKey of (1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol?
The InChIKey is MUROKQYXIPVTGD-XQLPTFJDSA-N. The full InChI is InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1.
What are the key properties of (1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol?
(1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol has a molecular weight of 222.37 g/mol, XLogP of 3.78, 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)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol is sourced from PubChem (CID 162911618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).