(3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol

C18H33NO3 — CID 157039808

IUPAC(3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol
SMILESC=C1CC(C)CC(CCCCN2C[C@H](O)C(O)C[C@@H]2CO)C1
InChIInChI=1S/C18H33NO3/c1-13-7-14(2)9-15(8-13)5-3-4-6-19-11-18(22)17(21)10-16(19)12-20/h14-18,20-22H,1,3-12H2,2H3/t14?,15?,16-,17?,18+/m1/s1
InChIKeyMMCYBZBEAXTZEF-CHKQFIRCSA-N
MW311.47 g/mol
LogP1.94
Rot. Bonds6

About (3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol

(3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol (PubChem CID 157039808) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is (3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol
PubChem CID157039808
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name(3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol
SMILESC=C1CC(C)CC(CCCCN2C[C@H](O)C(O)C[C@@H]2CO)C1
InChIInChI=1S/C18H33NO3/c1-13-7-14(2)9-15(8-13)5-3-4-6-19-11-18(22)17(21)10-16(19)12-20/h14-18,20-22H,1,3-12H2,2H3/t14?,15?,16-,17?,18+/m1/s1
InChIKeyMMCYBZBEAXTZEF-CHKQFIRCSA-N
XLogP1.94
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[4-[(4-methyl-2-bicyclo[4.2.2]dec-5-enyl)methoxy]butyl]piperidine-3,4,5-triol
CID 135302995
2-Methyl-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidin-4-ol
CID 155721116
1-[(4-Ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039390
(3S,6R)-1-(cyclohexylmethyl)-6-(hydroxymethyl)piperidine-3,4-diol;propane
CID 157039479
2-(Hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidin-4-ol
CID 157039573
(3S,6R)-1-[(4-ethenylcyclohexyl)methyl]-6-(hydroxymethyl)piperidine-3,4-diol
CID 157039781
(3S,6R)-1-(cyclohexylmethyl)-6-(hydroxymethyl)piperidine-3,4-diol;2-methylpropane
CID 157039846
(2R,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 166828358
(2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 166828361
(2S,3S,4S,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 168152294
(2S,3R,4R)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 169721166
[(3S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-1-[[4-(2-methylpropyl)cyclohexyl]methyl]piperidin-3-yl] hypoiodite
CID 169928679

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol?
The IUPAC name of (3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol (CID 157039808) is (3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol.
What is the SMILES notation for (3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol?
The canonical SMILES for (3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol is C=C1CC(C)CC(CCCCN2C[C@H](O)C(O)C[C@@H]2CO)C1.
What is the InChIKey of (3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol?
The InChIKey is MMCYBZBEAXTZEF-CHKQFIRCSA-N. The full InChI is InChI=1S/C18H33NO3/c1-13-7-14(2)9-15(8-13)5-3-4-6-19-11-18(22)17(21)10-16(19)12-20/h14-18,20-22H,1,3-12H2,2H3/t14?,15?,16-,17?,18+/m1/s1.
What are the key properties of (3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol?
(3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol has a molecular weight of 311.47 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(hydroxymethyl)-1-[4-(3-methyl-5-methylidenecyclohexyl)butyl]piperidine-3,4-diol is sourced from PubChem (CID 157039808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).