(2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C38H48O5 — CID 101445116

IUPAC(2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=C1[C@@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C38H48O5/c1-27(2)33-21-20-28(3)22-34(33)42-38-29(4)36(40-24-31-16-10-6-11-17-31)37(41-25-32-18-12-7-13-19-32)35(43-38)26-39-23-30-14-8-5-9-15-30/h5-19,27-28,33-38H,4,20-26H2,1-3H3/t28-,33+,34-,35-,36-,37-,38+/m1/s1
InChIKeySTHAXBAEMNAOOE-UNSRZHCDSA-N
MW584.80 g/mol
LogP8.13
Rot. Bonds13

About (2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 101445116) has the molecular formula C38H48O5 and a molecular weight of 584.80 g/mol. Its IUPAC name is (2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID101445116
Molecular FormulaC38H48O5
Molecular Weight584.80 g/mol
Exact Mass584.35
IUPAC Name(2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=C1[C@@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C38H48O5/c1-27(2)33-21-20-28(3)22-34(33)42-38-29(4)36(40-24-31-16-10-6-11-17-31)37(41-25-32-18-12-7-13-19-32)35(43-38)26-39-23-30-14-8-5-9-15-30/h5-19,27-28,33-38H,4,20-26H2,1-3H3/t28-,33+,34-,35-,36-,37-,38+/m1/s1
InChIKeySTHAXBAEMNAOOE-UNSRZHCDSA-N
XLogP8.13
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane with MolForge

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Related Compounds

(3R,4S,5R,6R)-2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102257251
(2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 53255080
(2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11733269
(2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102479657
(2S,4R,5R,6R)-3-methylidene-2-(oxiran-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25108433
(4R,5R,6R)-2-(4-methoxyphenoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102169011
(2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane
CID 102479656
2-methoxy-3-methylidene-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 154734225
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
6-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-ol
CID 137482941
2-[(1S,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]propan-1-ol
CID 57170894
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-propan-2-yloxyoxolane
CID 14702693

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 101445116) is (2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is C=C1[C@@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is STHAXBAEMNAOOE-UNSRZHCDSA-N. The full InChI is InChI=1S/C38H48O5/c1-27(2)33-21-20-28(3)22-34(33)42-38-29(4)36(40-24-31-16-10-6-11-17-31)37(41-25-32-18-12-7-13-19-32)35(43-38)26-39-23-30-14-8-5-9-15-30/h5-19,27-28,33-38H,4,20-26H2,1-3H3/t28-,33+,34-,35-,36-,37-,38+/m1/s1.
What are the key properties of (2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 584.80 g/mol, XLogP of 8.13, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 101445116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).