(4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane

C44H47O8P — CID 10963683

IUPAC(4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane
SMILESC=CCOP(=O)(C[C@H]1OC(c2ccccc2)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C44H47O8P/c1-2-28-49-53(45,50-32-38-24-14-6-15-25-38)34-41-43(48-31-37-22-12-5-13-23-37)42(47-30-36-20-10-4-11-21-36)40(33-46-29-35-18-8-3-9-19-35)51-44(52-41)39-26-16-7-17-27-39/h2-27,40-44H,1,28-34H2/t40-,41+,42-,43+,44?,53?/m0/s1
InChIKeyVGFVKCJSTVCZPR-YZWKAJDXSA-N
MW734.83 g/mol
LogP9.47
Rot. Bonds19

About (4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane

(4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane (PubChem CID 10963683) has the molecular formula C44H47O8P and a molecular weight of 734.83 g/mol. Its IUPAC name is (4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane.

Molecular Properties

Compound Name(4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane
PubChem CID10963683
Molecular FormulaC44H47O8P
Molecular Weight734.83 g/mol
Exact Mass734.30
IUPAC Name(4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane
SMILESC=CCOP(=O)(C[C@H]1OC(c2ccccc2)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C44H47O8P/c1-2-28-49-53(45,50-32-38-24-14-6-15-25-38)34-41-43(48-31-37-22-12-5-13-23-37)42(47-30-36-20-10-4-11-21-36)40(33-46-29-35-18-8-3-9-19-35)51-44(52-41)39-26-16-7-17-27-39/h2-27,40-44H,1,28-34H2/t40-,41+,42-,43+,44?,53?/m0/s1
InChIKeyVGFVKCJSTVCZPR-YZWKAJDXSA-N
XLogP9.47
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.83
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane with MolForge

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Related Compounds

(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-ol
CID 134865887
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-amine
CID 10838227
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 11804008
(3R,3aR,5R,6R,7S,7aS)-3-ethenyl-2,2-diethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran
CID 11444345
[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylphosphonic acid
CID 90358087
(2S,3R,4R,5R)-2-phenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-amine
CID 171557955

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane?
The IUPAC name of (4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane (CID 10963683) is (4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane.
What is the SMILES notation for (4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane?
The canonical SMILES for (4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane is C=CCOP(=O)(C[C@H]1OC(c2ccccc2)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane?
The InChIKey is VGFVKCJSTVCZPR-YZWKAJDXSA-N. The full InChI is InChI=1S/C44H47O8P/c1-2-28-49-53(45,50-32-38-24-14-6-15-25-38)34-41-43(48-31-37-22-12-5-13-23-37)42(47-30-36-20-10-4-11-21-36)40(33-46-29-35-18-8-3-9-19-35)51-44(52-41)39-26-16-7-17-27-39/h2-27,40-44H,1,28-34H2/t40-,41+,42-,43+,44?,53?/m0/s1.
What are the key properties of (4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane?
(4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane has a molecular weight of 734.83 g/mol, XLogP of 9.47, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S,7S)-2-phenyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-7-[[phenylmethoxy(prop-2-enoxy)phosphoryl]methyl]-1,3-dioxepane is sourced from PubChem (CID 10963683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).