2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol

C16H28O — CID 53255344

IUPAC2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol
SMILESC=C1CCC[C@@H]2[C@@](C)(CCO)[C@@H](C)CC[C@@]12C
InChIInChI=1S/C16H28O/c1-12-6-5-7-14-15(12,3)9-8-13(2)16(14,4)10-11-17/h13-14,17H,1,5-11H2,2-4H3/t13-,14-,15-,16-/m0/s1
InChIKeyVZGNADKLDAKULA-VGWMRTNUSA-N
MW236.40 g/mol
LogP4.17
Rot. Bonds2

About 2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol

2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol (PubChem CID 53255344) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol
PubChem CID53255344
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol
SMILESC=C1CCC[C@@H]2[C@@](C)(CCO)[C@@H](C)CC[C@@]12C
InChIInChI=1S/C16H28O/c1-12-6-5-7-14-15(12,3)9-8-13(2)16(14,4)10-11-17/h13-14,17H,1,5-11H2,2-4H3/t13-,14-,15-,16-/m0/s1
InChIKeyVZGNADKLDAKULA-VGWMRTNUSA-N
XLogP4.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol with MolForge

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Related Compounds

4-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-2-methylbutanoic acid
CID 73192063
(2S)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 162984767
2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
CID 177438609
(2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
CID 23425803
(2R)-2-[6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
CID 171037896
2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-6-ethoxy-3-hydroxy-4-methylidenecyclohexa-2,5-dien-1-one
CID 157421661
2-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 10831179
4-[2-[(1R,2S,4aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetyl]-3-hydroxy-2-methoxy-2H-furan-5-one
CID 100946426
(2R)-5-[2-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2-(furan-3-yl)-3,6-dihydro-2H-pyran
CID 11280115
methyl (1S)-5-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1-hydroxy-3-methoxy-4-oxocyclopent-2-ene-1-carboxylate
CID 102284910
4-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-2-hydroxy-2-methylbutanal
CID 10827667
methyl 2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]acetate
CID 14337578

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol?
The IUPAC name of 2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol (CID 53255344) is 2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol.
What is the SMILES notation for 2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol?
The canonical SMILES for 2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol is C=C1CCC[C@@H]2[C@@](C)(CCO)[C@@H](C)CC[C@@]12C.
What is the InChIKey of 2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol?
The InChIKey is VZGNADKLDAKULA-VGWMRTNUSA-N. The full InChI is InChI=1S/C16H28O/c1-12-6-5-7-14-15(12,3)9-8-13(2)16(14,4)10-11-17/h13-14,17H,1,5-11H2,2-4H3/t13-,14-,15-,16-/m0/s1.
What are the key properties of 2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol?
2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol has a molecular weight of 236.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethanol is sourced from PubChem (CID 53255344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).