(4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol

C25H34O7 — CID 90855884

IUPAC(4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol
SMILESCOCOC(COCc1ccccc1)C(OCc1ccccc1)[C@H](C=CCO)OCOC
InChIInChI=1S/C25H34O7/c1-27-19-31-23(14-9-15-26)25(30-17-22-12-7-4-8-13-22)24(32-20-28-2)18-29-16-21-10-5-3-6-11-21/h3-14,23-26H,15-20H2,1-2H3/t23-,24?,25?/m0/s1
InChIKeyDYWACKAFLZUCQD-KAVZGVEFSA-N
MW446.54 g/mol
LogP3.32
Rot. Bonds17

About (4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol

(4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol (PubChem CID 90855884) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is (4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol.

Molecular Properties

Compound Name(4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol
PubChem CID90855884
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name(4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol
SMILESCOCOC(COCc1ccccc1)C(OCc1ccccc1)[C@H](C=CCO)OCOC
InChIInChI=1S/C25H34O7/c1-27-19-31-23(14-9-15-26)25(30-17-22-12-7-4-8-13-22)24(32-20-28-2)18-29-16-21-10-5-3-6-11-21/h3-14,23-26H,15-20H2,1-2H3/t23-,24?,25?/m0/s1
InChIKeyDYWACKAFLZUCQD-KAVZGVEFSA-N
XLogP3.32
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E,4S,5R)-5-(methoxymethoxy)-4,6-bis(phenylmethoxy)hex-2-en-1-ol
CID 135036464
[(2S,3S,4R)-2,3-bis(methoxymethoxy)-4-phenylmethoxyhex-5-enoxy]methylbenzene
CID 122213469
[(E,2R,3S)-2-(methoxymethoxy)-3,6-bis(phenylmethoxy)hex-4-enoxy]methylbenzene
CID 135036465
(Z,4S)-4-methyl-5-phenylmethoxypent-2-en-1-ol
CID 13182140
(2E,6E)-4,5-bis(phenylmethoxy)octa-2,6-diene-1,8-diol
CID 6393557
(E,4R)-4-methyl-5-(phenylmethoxymethoxy)pent-2-en-1-ol
CID 11806633
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-bis(phenylmethoxy)hex-2-en-1-ol
CID 102359396
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
(E,4R,5S,6R)-7-azido-4,5,6-tris(phenylmethoxy)hept-2-en-1-ol
CID 101068685
5-phenylmethoxypent-2-ene-1,4-diol
CID 85308041
(E,4R)-4-phenylmethoxypent-2-en-1-ol
CID 121008180

Frequently Asked Questions

What is the IUPAC name of (4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol?
The IUPAC name of (4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol (CID 90855884) is (4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol.
What is the SMILES notation for (4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol?
The canonical SMILES for (4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol is COCOC(COCc1ccccc1)C(OCc1ccccc1)[C@H](C=CCO)OCOC.
What is the InChIKey of (4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol?
The InChIKey is DYWACKAFLZUCQD-KAVZGVEFSA-N. The full InChI is InChI=1S/C25H34O7/c1-27-19-31-23(14-9-15-26)25(30-17-22-12-7-4-8-13-22)24(32-20-28-2)18-29-16-21-10-5-3-6-11-21/h3-14,23-26H,15-20H2,1-2H3/t23-,24?,25?/m0/s1.
What are the key properties of (4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol?
(4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol has a molecular weight of 446.54 g/mol, XLogP of 3.32, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol is sourced from PubChem (CID 90855884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).