(1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol

C14H26O2 — CID 101051820

IUPAC(1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol
SMILESCC1(C)CC[C@H](O)[C@]2(C)C1CCC[C@@]2(C)O
InChIInChI=1S/C14H26O2/c1-12(2)9-7-11(15)14(4)10(12)6-5-8-13(14,3)16/h10-11,15-16H,5-9H2,1-4H3/t10?,11-,13+,14-/m0/s1
InChIKeyVAAZZHINYBCISD-ZVUQIKGZSA-N
MW226.36 g/mol
LogP2.72
Rot. Bonds

About (1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol

(1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol (PubChem CID 101051820) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol.

Molecular Properties

Compound Name(1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol
PubChem CID101051820
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol
SMILESCC1(C)CC[C@H](O)[C@]2(C)C1CCC[C@@]2(C)O
InChIInChI=1S/C14H26O2/c1-12(2)9-7-11(15)14(4)10(12)6-5-8-13(14,3)16/h10-11,15-16H,5-9H2,1-4H3/t10?,11-,13+,14-/m0/s1
InChIKeyVAAZZHINYBCISD-ZVUQIKGZSA-N
XLogP2.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
CID 11219065
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
1,5,5,6-tetramethylcyclohexane-1,2-diol
CID 130145073
(3E,3aR,4R,7aS)-3-hydrazinylidene-3a,7,7-trimethyl-1,2,4,5,6,7a-hexahydroinden-4-ol
CID 10727189
2,6,8,8-tetramethyltricyclo[5.2.2.01,6]undecan-2-ol
CID 538946
(1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol
CID 10703779
2-methylcyclopentane-1,1,2-triol
CID 139968116
1,2,2,3-tetramethylcyclohexan-1-ol;titanium
CID 151433332
(4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide
CID 158777206
2,2-dimethylcyclohexan-1-ol
CID 557637
2-[(2,2-dimethylcyclobutyl)amino]-1-methylcyclopentan-1-ol
CID 130555925
(4aR,8aR)-1-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide
CID 157304602

Frequently Asked Questions

What is the IUPAC name of (1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol?
The IUPAC name of (1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol (CID 101051820) is (1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol.
What is the SMILES notation for (1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol?
The canonical SMILES for (1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol is CC1(C)CC[C@H](O)[C@]2(C)C1CCC[C@@]2(C)O.
What is the InChIKey of (1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol?
The InChIKey is VAAZZHINYBCISD-ZVUQIKGZSA-N. The full InChI is InChI=1S/C14H26O2/c1-12(2)9-7-11(15)14(4)10(12)6-5-8-13(14,3)16/h10-11,15-16H,5-9H2,1-4H3/t10?,11-,13+,14-/m0/s1.
What are the key properties of (1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol?
(1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol has a molecular weight of 226.36 g/mol, XLogP of 2.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol is sourced from PubChem (CID 101051820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).