(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol

C24H30O5 — CID 91341625

IUPAC(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
SMILESC=CCO[C@@H]1OC(COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C24H30O5/c1-3-14-27-24-18(2)23(28-16-20-12-8-5-9-13-20)22(25)21(29-24)17-26-15-19-10-6-4-7-11-19/h3-13,18,21-25H,1,14-17H2,2H3/t18?,21?,22-,23+,24-/m1/s1
InChIKeyVQEZFEUJMXMKDE-RFQLJHMTSA-N
MW398.50 g/mol
LogP3.71
Rot. Bonds10

About (3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol

(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol (PubChem CID 91341625) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol.

Molecular Properties

Compound Name(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
PubChem CID91341625
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
SMILESC=CCO[C@@H]1OC(COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)C1C
InChIInChI=1S/C24H30O5/c1-3-14-27-24-18(2)23(28-16-20-12-8-5-9-13-20)22(25)21(29-24)17-26-15-19-10-6-4-7-11-19/h3-13,18,21-25H,1,14-17H2,2H3/t18?,21?,22-,23+,24-/m1/s1
InChIKeyVQEZFEUJMXMKDE-RFQLJHMTSA-N
XLogP3.71
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-ol
CID 134865887
(2R,3R,4S,5R,6R)-2-(naphthalen-2-ylmethoxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 101187106
(2S,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11263097
(2S,3R,4S,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-prop-2-enoxyoxan-4-ol
CID 100923922
(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 126550257
(2S,3S,4S,5R,6R)-2-phenylmethoxy-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxane-3,5-diol
CID 102163067
(2S,3R,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11513699
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
(2R,3S,4S,5R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 174503596
(2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol
CID 172642128
(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11479816
(2R,3S,4R,5R,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxane
CID 102459892

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol?
The IUPAC name of (3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol (CID 91341625) is (3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol.
What is the SMILES notation for (3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol?
The canonical SMILES for (3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol is C=CCO[C@@H]1OC(COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)C1C.
What is the InChIKey of (3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol?
The InChIKey is VQEZFEUJMXMKDE-RFQLJHMTSA-N. The full InChI is InChI=1S/C24H30O5/c1-3-14-27-24-18(2)23(28-16-20-12-8-5-9-13-20)22(25)21(29-24)17-26-15-19-10-6-4-7-11-19/h3-13,18,21-25H,1,14-17H2,2H3/t18?,21?,22-,23+,24-/m1/s1.
What are the key properties of (3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol?
(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol has a molecular weight of 398.50 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol is sourced from PubChem (CID 91341625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).