3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol

C19H29NO3 — CID 174614352

IUPAC3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol
SMILESCC1CCC(C(N)(CCO)C(O)(O)C=Cc2ccccc2)CC1
InChIInChI=1S/C19H29NO3/c1-15-7-9-17(10-8-15)18(20,13-14-21)19(22,23)12-11-16-5-3-2-4-6-16/h2-6,11-12,15,17,21-23H,7-10,13-14,20H2,1H3
InChIKeySIVPVRWSWPJWEA-UHFFFAOYSA-N
MW319.44 g/mol
LogP2.29
Rot. Bonds6

About 3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol

3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol (PubChem CID 174614352) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol.

Molecular Properties

Compound Name3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol
PubChem CID174614352
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol
SMILESCC1CCC(C(N)(CCO)C(O)(O)C=Cc2ccccc2)CC1
InChIInChI=1S/C19H29NO3/c1-15-7-9-17(10-8-15)18(20,13-14-21)19(22,23)12-11-16-5-3-2-4-6-16/h2-6,11-12,15,17,21-23H,7-10,13-14,20H2,1H3
InChIKeySIVPVRWSWPJWEA-UHFFFAOYSA-N
XLogP2.29
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol?
The IUPAC name of 3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol (CID 174614352) is 3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol.
What is the SMILES notation for 3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol?
The canonical SMILES for 3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol is CC1CCC(C(N)(CCO)C(O)(O)C=Cc2ccccc2)CC1.
What is the InChIKey of 3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol?
The InChIKey is SIVPVRWSWPJWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-15-7-9-17(10-8-15)18(20,13-14-21)19(22,23)12-11-16-5-3-2-4-6-16/h2-6,11-12,15,17,21-23H,7-10,13-14,20H2,1H3.
What are the key properties of 3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol?
3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol has a molecular weight of 319.44 g/mol, XLogP of 2.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-methylcyclohexyl)-6-phenylhex-5-ene-1,4,4-triol is sourced from PubChem (CID 174614352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).