(1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol

C33H38O6 — CID 70354009

IUPAC(1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol
SMILESC=CC[C@]1(O)[C@](O)(Cc2ccccc2)[C@](O)(Cc2ccccc2)[C@@](O)(CC=C)[C@@H](O)[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C33H38O6/c1-3-20-29(35)28(34)30(36,22-25-14-8-5-9-15-25)31(37,21-4-2)33(39,24-27-18-12-7-13-19-27)32(29,38)23-26-16-10-6-11-17-26/h3-19,28,34-39H,1-2,20-24H2/t28-,29-,30+,31-,32+,33-/m1/s1
InChIKeyXMZWAZXXQPJDCQ-BFZJMCNQSA-N
MW530.66 g/mol
LogP2.90
Rot. Bonds10

About (1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol

(1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol (PubChem CID 70354009) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is (1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol
PubChem CID70354009
Molecular FormulaC33H38O6
Molecular Weight530.66 g/mol
Exact Mass530.27
IUPAC Name(1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol
SMILESC=CC[C@]1(O)[C@](O)(Cc2ccccc2)[C@](O)(Cc2ccccc2)[C@@](O)(CC=C)[C@@H](O)[C@@]1(O)Cc1ccccc1
InChIInChI=1S/C33H38O6/c1-3-20-29(35)28(34)30(36,22-25-14-8-5-9-15-25)31(37,21-4-2)33(39,24-27-18-12-7-13-19-27)32(29,38)23-26-16-10-6-11-17-26/h3-19,28,34-39H,1-2,20-24H2/t28-,29-,30+,31-,32+,33-/m1/s1
InChIKeyXMZWAZXXQPJDCQ-BFZJMCNQSA-N
XLogP2.90
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol?
The IUPAC name of (1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol (CID 70354009) is (1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol is C=CC[C@]1(O)[C@](O)(Cc2ccccc2)[C@](O)(Cc2ccccc2)[C@@](O)(CC=C)[C@@H](O)[C@@]1(O)Cc1ccccc1.
What is the InChIKey of (1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol?
The InChIKey is XMZWAZXXQPJDCQ-BFZJMCNQSA-N. The full InChI is InChI=1S/C33H38O6/c1-3-20-29(35)28(34)30(36,22-25-14-8-5-9-15-25)31(37,21-4-2)33(39,24-27-18-12-7-13-19-27)32(29,38)23-26-16-10-6-11-17-26/h3-19,28,34-39H,1-2,20-24H2/t28-,29-,30+,31-,32+,33-/m1/s1.
What are the key properties of (1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol?
(1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol has a molecular weight of 530.66 g/mol, XLogP of 2.90, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5R,6R)-1,3,4-tribenzyl-2,5-bis(prop-2-enyl)cyclohexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 70354009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).