(1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol

C10H18O2 — CID 130927438

IUPAC(1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol
SMILESC[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]2C
InChIInChI=1S/C10H18O2/c1-5-3-4-7-6(2)9(11)10(12)8(5)7/h5-12H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10+/m1/s1
InChIKeyNQWXWHUKPQAMDJ-MHCVYJKHSA-N
MW170.25 g/mol
LogP1.02
Rot. Bonds

About (1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol

(1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol (PubChem CID 130927438) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol
PubChem CID130927438
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol
SMILESC[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]2C
InChIInChI=1S/C10H18O2/c1-5-3-4-7-6(2)9(11)10(12)8(5)7/h5-12H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10+/m1/s1
InChIKeyNQWXWHUKPQAMDJ-MHCVYJKHSA-N
XLogP1.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol with MolForge

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Related Compounds

(1R,2S,4R,5S,6R,7R)-7-methyl-3-oxatricyclo[3.2.2.02,4]nonan-6-ol
CID 131155626
1,2,7,8-tetramethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 123566635
2-(2,3-dimethylcyclohexyl)-1,3-dimethyl-4-(2-methylcyclohexyl)cyclohexane
CID 123855640
2,8-dimethyltricyclo[5.3.0.02,5]decan-6-ol
CID 130146858
2,5,7,9-tetramethylbicyclo[4.2.1]nonane
CID 123564718
2,3,5-trimethylcycloheptane-1,4-diol
CID 123379780
cis-(1R,2S)-3-methylcyclopentane-1,2-diol
CID 66664692
(1S,2R,3S)-3-methylcyclopentane-1,2-diol
CID 11863599
4,7-dimethyltricyclo[6.2.0.03,10]decane-2,9-diamine
CID 135258769
cis-(1S,3R)-1,2,3-trimethylcyclopentane
CID 6427077
(1R,2S,4R,5S)-6-methylcyclohexane-1,2,3,4,5-pentol
CID 59630573
(3S,3aR,4R,7S,7aR)-3,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine
CID 166959719

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol?
The IUPAC name of (1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol (CID 130927438) is (1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol.
What is the SMILES notation for (1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol?
The canonical SMILES for (1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol is C[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@H]1CC[C@H]2C.
What is the InChIKey of (1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol?
The InChIKey is NQWXWHUKPQAMDJ-MHCVYJKHSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-3-4-7-6(2)9(11)10(12)8(5)7/h5-12H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10+/m1/s1.
What are the key properties of (1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol?
(1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol has a molecular weight of 170.25 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,3aS,6R,6aS)-3,6-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-1,2-diol is sourced from PubChem (CID 130927438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).