(E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol

C39H46O5 — CID 10908097

IUPAC(E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol
SMILESCOc1ccc(COCO[C@H](C)/C(C)=C(\C)[C@@H](CO)CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H46O5/c1-30(32(3)43-29-42-28-33-22-24-38(41-4)25-23-33)31(2)34(27-40)15-14-26-44-39(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37/h5-13,16-25,32,34,40H,14-15,26-29H2,1-4H3/b31-30+/t32-,34-/m1/s1
InChIKeyOJWNCTIKQKFBOB-IDIKYWQXSA-N
MW594.79 g/mol
LogP8.31
Rot. Bonds17

About (E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol

(E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol (PubChem CID 10908097) has the molecular formula C39H46O5 and a molecular weight of 594.79 g/mol. Its IUPAC name is (E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol.

Molecular Properties

Compound Name(E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol
PubChem CID10908097
Molecular FormulaC39H46O5
Molecular Weight594.79 g/mol
Exact Mass594.33
IUPAC Name(E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol
SMILESCOc1ccc(COCO[C@H](C)/C(C)=C(\C)[C@@H](CO)CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H46O5/c1-30(32(3)43-29-42-28-33-22-24-38(41-4)25-23-33)31(2)34(27-40)15-14-26-44-39(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37/h5-13,16-25,32,34,40H,14-15,26-29H2,1-4H3/b31-30+/t32-,34-/m1/s1
InChIKeyOJWNCTIKQKFBOB-IDIKYWQXSA-N
XLogP8.31
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 11284058
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4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
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(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
1-methoxy-4-[(3-prop-2-enoxy-4-trityloxybutoxy)methyl]benzene
CID 22177536
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
5-[(4-methoxyphenyl)methoxy]-2-[3-[(4-methoxyphenyl)methoxy]propyl]pentan-1-ol
CID 11025823
2-[3-[(4-methoxyphenyl)methoxy]propyl]propane-1,3-diol
CID 24742721
(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(4-phenoxyphenyl)methoxy]propan-2-ol
CID 10325161
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
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12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713

Frequently Asked Questions

What is the IUPAC name of (E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol?
The IUPAC name of (E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol (CID 10908097) is (E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol.
What is the SMILES notation for (E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol?
The canonical SMILES for (E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol is COc1ccc(COCO[C@H](C)/C(C)=C(\C)[C@@H](CO)CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol?
The InChIKey is OJWNCTIKQKFBOB-IDIKYWQXSA-N. The full InChI is InChI=1S/C39H46O5/c1-30(32(3)43-29-42-28-33-22-24-38(41-4)25-23-33)31(2)34(27-40)15-14-26-44-39(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37/h5-13,16-25,32,34,40H,14-15,26-29H2,1-4H3/b31-30+/t32-,34-/m1/s1.
What are the key properties of (E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol?
(E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol has a molecular weight of 594.79 g/mol, XLogP of 8.31, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,5R)-5-[(4-methoxyphenyl)methoxymethoxy]-3,4-dimethyl-2-(3-trityloxypropyl)hex-3-en-1-ol is sourced from PubChem (CID 10908097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).