3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol

C15H26O4 — CID 162968990

IUPAC3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol
SMILESCC1CCC=C2C(O)C(O)C(C(C)(O)CO)CC21C
InChIInChI=1S/C15H26O4/c1-9-5-4-6-10-12(17)13(18)11(7-14(9,10)2)15(3,19)8-16/h6,9,11-13,16-19H,4-5,7-8H2,1-3H3
InChIKeyFOPOTJIRHUDKCJ-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.83
Rot. Bonds2

About 3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol

3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol (PubChem CID 162968990) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol.

Molecular Properties

Compound Name3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol
PubChem CID162968990
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol
SMILESCC1CCC=C2C(O)C(O)C(C(C)(O)CO)CC21C
InChIInChI=1S/C15H26O4/c1-9-5-4-6-10-12(17)13(18)11(7-14(9,10)2)15(3,19)8-16/h6,9,11-13,16-19H,4-5,7-8H2,1-3H3
InChIKeyFOPOTJIRHUDKCJ-UHFFFAOYSA-N
XLogP0.83
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propanoic acid
CID 154814092
2,3a,4-trimethyl-1,2,3,4,5,6-hexahydroindene
CID 58321099
(4S,5R,6R,8aR)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,5-dihydroxy-4,8a-dimethyl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 102271409
2-[(5R,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol
CID 15558515
2-[(6S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol
CID 5318052
(3R,4aS,5R)-3-(2-methoxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 138732656
2,2-dimethyl-3-(5-methylcyclopenten-1-yl)propan-1-ol
CID 14114555
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
4a,5-dimethyl-3-(3-methylbut-2-en-2-yl)-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587135
(1S,3S,3aS,5R,8R,8aS)-5-(1,2-dihydroxypropan-2-yl)-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-1,8-diol
CID 139584522
(3S,5R,6R,7R)-3-[(2R)-1,2-dihydroxypropan-2-yl]-7-hydroxy-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 124524991
2,2,3-trimethyl-3,4,4a,5,6,7-hexahydronaphthalene-1,1-diol
CID 175519437

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol?
The IUPAC name of 3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol (CID 162968990) is 3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol.
What is the SMILES notation for 3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol?
The canonical SMILES for 3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol is CC1CCC=C2C(O)C(O)C(C(C)(O)CO)CC21C.
What is the InChIKey of 3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol?
The InChIKey is FOPOTJIRHUDKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-9-5-4-6-10-12(17)13(18)11(7-14(9,10)2)15(3,19)8-16/h6,9,11-13,16-19H,4-5,7-8H2,1-3H3.
What are the key properties of 3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol?
3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol has a molecular weight of 270.37 g/mol, XLogP of 0.83, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,2-diol is sourced from PubChem (CID 162968990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).