(3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol

C19H32O6 — CID 130476492

IUPAC(3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol
SMILESO[C@@H]1[C@@H](OC2CCCCC2)[C@H](OC2CCCCC2)[C@@H](O)[C@@H]2OCO[C@H]12
InChIInChI=1S/C19H32O6/c20-14-16-17(23-11-22-16)15(21)19(25-13-9-5-2-6-10-13)18(14)24-12-7-3-1-4-8-12/h12-21H,1-11H2/t14-,15-,16-,17+,18+,19+/m0/s1
InChIKeyZRCZWQOACJWGJD-LOXVXLSQSA-N
MW356.46 g/mol
LogP1.90
Rot. Bonds4

About (3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol

(3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol (PubChem CID 130476492) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is (3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol
PubChem CID130476492
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name(3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol
SMILESO[C@@H]1[C@@H](OC2CCCCC2)[C@H](OC2CCCCC2)[C@@H](O)[C@@H]2OCO[C@H]12
InChIInChI=1S/C19H32O6/c20-14-16-17(23-11-22-16)15(21)19(25-13-9-5-2-6-10-13)18(14)24-12-7-3-1-4-8-12/h12-21H,1-11H2/t14-,15-,16-,17+,18+,19+/m0/s1
InChIKeyZRCZWQOACJWGJD-LOXVXLSQSA-N
XLogP1.90
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis[(4-cyclohexyloxycyclohexyl)oxy]cyclohexane
CID 140552812
cyclobutyloxycyclohexane
CID 89332762
CID 173424592
CID 173424592
cis-(1S,2R)-2-cyclohexyloxycyclohexan-1-ol
CID 92950752
trans-(1R,2R)-2-cyclohexyloxycyclopentan-1-ol
CID 131704149
2-cycloheptyloxyoxane
CID 11735764
(2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 146245851
cyclohexane;hydroperoxycyclohexane
CID 88671084
cyclohexene;cyclohexyloxycyclohexane
CID 174935806
(2R,4aR,6S,7S,8R,8aS)-6-cyclohexyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 25232317
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-cyclohexyloxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11774580
2-[(3aS,4S,5S,6R,6aR)-4,5-dihydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetonitrile
CID 130761651

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol?
The IUPAC name of (3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol (CID 130476492) is (3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol.
What is the SMILES notation for (3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol?
The canonical SMILES for (3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol is O[C@@H]1[C@@H](OC2CCCCC2)[C@H](OC2CCCCC2)[C@@H](O)[C@@H]2OCO[C@H]12.
What is the InChIKey of (3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol?
The InChIKey is ZRCZWQOACJWGJD-LOXVXLSQSA-N. The full InChI is InChI=1S/C19H32O6/c20-14-16-17(23-11-22-16)15(21)19(25-13-9-5-2-6-10-13)18(14)24-12-7-3-1-4-8-12/h12-21H,1-11H2/t14-,15-,16-,17+,18+,19+/m0/s1.
What are the key properties of (3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol?
(3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol has a molecular weight of 356.46 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6R,7R,7aS)-5,6-dicyclohexyloxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,7-diol is sourced from PubChem (CID 130476492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).