[4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol

C30H54O10 — CID 4867734

IUPAC[4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol
SMILESOC(O)C1CCC(C(O)C2CCC(C(O)OOC(O)C3CCC(C(O)C4CCC(C(O)O)CC4)CC3)CC2)CC1
InChIInChI=1S/C30H54O10/c31-25(17-1-9-21(10-2-17)27(33)34)19-5-13-23(14-6-19)29(37)39-40-30(38)24-15-7-20(8-16-24)26(32)18-3-11-22(12-4-18)28(35)36/h17-38H,1-16H2
InChIKeyLOBMCAPSNCDZMA-UHFFFAOYSA-N
MW574.75 g/mol
LogP2.14
Rot. Bonds11

About [4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol

[4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol (PubChem CID 4867734) has the molecular formula C30H54O10 and a molecular weight of 574.75 g/mol. Its IUPAC name is [4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol.

Molecular Properties

Compound Name[4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol
PubChem CID4867734
Molecular FormulaC30H54O10
Molecular Weight574.75 g/mol
Exact Mass574.37
IUPAC Name[4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol
SMILESOC(O)C1CCC(C(O)C2CCC(C(O)OOC(O)C3CCC(C(O)C4CCC(C(O)O)CC4)CC3)CC2)CC1
InChIInChI=1S/C30H54O10/c31-25(17-1-9-21(10-2-17)27(33)34)19-5-13-23(14-6-19)29(37)39-40-30(38)24-15-7-20(8-16-24)26(32)18-3-11-22(12-4-18)28(35)36/h17-38H,1-16H2
InChIKeyLOBMCAPSNCDZMA-UHFFFAOYSA-N
XLogP2.14
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.75
LogP ≤ 52.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol with MolForge

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Related Compounds

[4-(dihydroxymethyl)cyclohexyl]methanediol;formaldehyde
CID 154948838
cyclooctyl(cyclopropyl)methanol
CID 80603317
(S)-cyclopropyl-[(2R)-oxiran-2-yl]methanol
CID 88929555
cyclopropyl(oxan-4-yl)methanol
CID 63936668
[4-(hydroxymethyl)cyclohexyl]methanediol
CID 66765229
(4-hydroxysulfanylcyclohexyl)methanediol
CID 155130646
[(1R,3S)-3-methylcyclopentyl]methanediol
CID 163440646
bis(4-ethenylcyclohexyl)methanol
CID 153439231
[4-(cyclohexylmethyl)cyclohexyl]methanediol
CID 141266988
(4-fluorocyclohexyl)-(4-methylcyclohexyl)methanol
CID 123819677
4-[hydroxy-[2-[hydroxy-(4-hydroxycyclohexyl)methoxy]ethoxy]methyl]cyclohexan-1-ol
CID 5242237
(3,5-dimethylcyclohexyl)-(3-methylcyclopentyl)methanol
CID 65402149

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol?
The IUPAC name of [4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol (CID 4867734) is [4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol.
What is the SMILES notation for [4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol?
The canonical SMILES for [4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol is OC(O)C1CCC(C(O)C2CCC(C(O)OOC(O)C3CCC(C(O)C4CCC(C(O)O)CC4)CC3)CC2)CC1.
What is the InChIKey of [4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol?
The InChIKey is LOBMCAPSNCDZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O10/c31-25(17-1-9-21(10-2-17)27(33)34)19-5-13-23(14-6-19)29(37)39-40-30(38)24-15-7-20(8-16-24)26(32)18-3-11-22(12-4-18)28(35)36/h17-38H,1-16H2.
What are the key properties of [4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol?
[4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol has a molecular weight of 574.75 g/mol, XLogP of 2.14, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[[4-[[4-(dihydroxymethyl)cyclohexyl]-hydroxymethyl]cyclohexyl]-hydroxymethyl]peroxy-hydroxymethyl]cyclohexyl]-hydroxymethyl]cyclohexyl]methanediol is sourced from PubChem (CID 4867734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).