(E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol

C27H46O6Si — CID 24850809

IUPAC(E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol
SMILESCC[C@@H](O)/C=C/[C@@H]1O[C@H](c2ccccc2)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]1OCOC
InChIInChI=1S/C27H46O6Si/c1-9-23(28)15-16-24-26(30-18-29-8)25(33-27(32-24)22-13-11-10-12-14-22)17-31-34(19(2)3,20(4)5)21(6)7/h10-16,19-21,23-28H,9,17-18H2,1-8H3/b16-15+/t23-,24+,25-,26+,27+/m1/s1
InChIKeyQXAVLLPXNDQMIO-CQSHQFJCSA-N
MW494.75 g/mol
LogP5.98
Rot. Bonds13

About (E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol

(E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol (PubChem CID 24850809) has the molecular formula C27H46O6Si and a molecular weight of 494.75 g/mol. Its IUPAC name is (E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol.

Molecular Properties

Compound Name(E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol
PubChem CID24850809
Molecular FormulaC27H46O6Si
Molecular Weight494.75 g/mol
Exact Mass494.31
IUPAC Name(E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol
SMILESCC[C@@H](O)/C=C/[C@@H]1O[C@H](c2ccccc2)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]1OCOC
InChIInChI=1S/C27H46O6Si/c1-9-23(28)15-16-24-26(30-18-29-8)25(33-27(32-24)22-13-11-10-12-14-22)17-31-34(19(2)3,20(4)5)21(6)7/h10-16,19-21,23-28H,9,17-18H2,1-8H3/b16-15+/t23-,24+,25-,26+,27+/m1/s1
InChIKeyQXAVLLPXNDQMIO-CQSHQFJCSA-N
XLogP5.98
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-4,5-bis(methoxymethyl)-2-phenyl-1,3-dioxolane
CID 14265871
[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 16688961
[(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate
CID 11082658
[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-phenylmethoxybutyl]-4-(methoxymethoxymethyl)-2-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]cyclohex-3-en-1-yl]methyl benzoate
CID 102380496
(1R)-1-[(4R,5R,6S)-6-(methoxymethyl)-2-phenyl-5-propan-2-yloxy-1,3-dioxan-4-yl]-2-propan-2-yloxyethanol
CID 145215113
[(1S,2R,3S)-2-phenyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]methanol
CID 134999545
(4R,5R,6R)-5-phenylmethoxy-4-tri(propan-2-yl)silyloxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-ol
CID 139261347
1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one
CID 10446163
(2R,3S,4R,5R,6S)-2-[(E)-3-methoxyprop-2-enyl]-4,5-bis(phenylmethoxy)-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-ol
CID 101082677
methyl (E)-3-[(4S,5R)-2-phenyl-5-tri(propan-2-yl)silyloxy-1,3-dioxan-4-yl]prop-2-enoate
CID 59558876
tert-butyl-[[(2S,4S,6R)-4-(methoxymethoxy)-6-phenyloxan-2-yl]methoxy]-dimethylsilane
CID 166448933
2-[(2R,6S)-2-[tri(propan-2-yl)silyloxymethyl]-6-(trityloxymethyl)oxan-4-ylidene]ethanol
CID 57368128

Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol?
The IUPAC name of (E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol (CID 24850809) is (E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol.
What is the SMILES notation for (E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol?
The canonical SMILES for (E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol is CC[C@@H](O)/C=C/[C@@H]1O[C@H](c2ccccc2)O[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]1OCOC.
What is the InChIKey of (E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol?
The InChIKey is QXAVLLPXNDQMIO-CQSHQFJCSA-N. The full InChI is InChI=1S/C27H46O6Si/c1-9-23(28)15-16-24-26(30-18-29-8)25(33-27(32-24)22-13-11-10-12-14-22)17-31-34(19(2)3,20(4)5)21(6)7/h10-16,19-21,23-28H,9,17-18H2,1-8H3/b16-15+/t23-,24+,25-,26+,27+/m1/s1.
What are the key properties of (E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol?
(E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol has a molecular weight of 494.75 g/mol, XLogP of 5.98, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-[(2S,4S,5S,6R)-5-(methoxymethoxy)-2-phenyl-6-[tri(propan-2-yl)silyloxymethyl]-1,3-dioxan-4-yl]pent-1-en-3-ol is sourced from PubChem (CID 24850809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).