(3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate

C34H62O19 — CID 161056234

IUPAC(3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate
SMILESC.CC1C(O)CC(O)(OC=O)CC1O.CC1CC(C)(OC=O)CC(O)C1O.CC1CC(O)(OC=O)CC(O)C1O.CC1CC(O)(OC=O)CC(O)C1O
InChIInChI=1S/C9H16O4.3C8H14O5.CH4/c1-6-3-9(2,13-5-10)4-7(11)8(6)12;1-5-6(10)2-8(12,13-4-9)3-7(5)11;2*1-5-2-8(12,13-4-9)3-6(10)7(5)11;/h5-8,11-12H,3-4H2,1-2H3;3*4-7,10-12H,2-3H2,1H3;1H4
InChIKeyUCUCWPJJUZMEDY-UHFFFAOYSA-N
MW774.85 g/mol
LogP-2.30
Rot. Bonds8

About (3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate

(3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate (PubChem CID 161056234) has the molecular formula C34H62O19 and a molecular weight of 774.85 g/mol. Its IUPAC name is (3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate.

Molecular Properties

Compound Name(3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate
PubChem CID161056234
Molecular FormulaC34H62O19
Molecular Weight774.85 g/mol
Exact Mass774.39
IUPAC Name(3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate
SMILESC.CC1C(O)CC(O)(OC=O)CC1O.CC1CC(C)(OC=O)CC(O)C1O.CC1CC(O)(OC=O)CC(O)C1O.CC1CC(O)(OC=O)CC(O)C1O
InChIInChI=1S/C9H16O4.3C8H14O5.CH4/c1-6-3-9(2,13-5-10)4-7(11)8(6)12;1-5-6(10)2-8(12,13-4-9)3-7(5)11;2*1-5-2-8(12,13-4-9)3-6(10)7(5)11;/h5-8,11-12H,3-4H2,1-2H3;3*4-7,10-12H,2-3H2,1H3;1H4
InChIKeyUCUCWPJJUZMEDY-UHFFFAOYSA-N
XLogP-2.30
TPSA327.73 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.85
LogP ≤ 5-2.30
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate with MolForge

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Related Compounds

(1S,2R,4R,6R)-4,6-dimethylcyclohexane-1,2,4-triol
CID 142953228
[(2R,5S)-2-(2,2-dimethylpropoxy)-6-formyl-4-hydroxy-5-methyloxan-2-yl] formate
CID 118909442
(4-methylpiperidin-4-yl) formate
CID 174473461
(E)-1-(5-hydroxy-2,2,4,6-tetramethylcyclohexyl)but-2-en-1-one
CID 138638438
tert-butyl 3-formyloxy-3-methylazetidine-1-carboxylate
CID 171798737
1-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 11333696
[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-5-formyloxy-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 157246963
(3R)-1,3,4,5-tetramethylcyclohexan-1-ol
CID 70226236
cis-(1R,2S)-1,2-dimethylcyclopropane-1-carbaldehyde
CID 12962870
[(2R,4S)-4-hydroxy-4-methylpyrrolidin-2-yl] formate
CID 118180473
(1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate
CID 12664635
(4-hydroxy-2,6-dioxooxan-4-yl) formate
CID 153489332

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate?
The IUPAC name of (3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate (CID 161056234) is (3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate.
What is the SMILES notation for (3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate?
The canonical SMILES for (3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate is C.CC1C(O)CC(O)(OC=O)CC1O.CC1CC(C)(OC=O)CC(O)C1O.CC1CC(O)(OC=O)CC(O)C1O.CC1CC(O)(OC=O)CC(O)C1O.
What is the InChIKey of (3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate?
The InChIKey is UCUCWPJJUZMEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.3C8H14O5.CH4/c1-6-3-9(2,13-5-10)4-7(11)8(6)12;1-5-6(10)2-8(12,13-4-9)3-7(5)11;2*1-5-2-8(12,13-4-9)3-6(10)7(5)11;/h5-8,11-12H,3-4H2,1-2H3;3*4-7,10-12H,2-3H2,1H3;1H4.
What are the key properties of (3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate?
(3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate has a molecular weight of 774.85 g/mol, XLogP of -2.30, 8 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-1,5-dimethylcyclohexyl) formate;methane;bis((1,3,4-trihydroxy-5-methylcyclohexyl) formate);(1,3,5-trihydroxy-4-methylcyclohexyl) formate is sourced from PubChem (CID 161056234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).