(Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol

C30H42O6 — CID 155245670

IUPAC(Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol
SMILESCCC1(CC)OC[C@H](C/C=C\[C@@H](COCc2ccc(OC)cc2)[C@@H](O)CCOCc2ccccc2)O1
InChIInChI=1S/C30H42O6/c1-4-30(5-2)35-23-28(36-30)13-9-12-26(22-34-21-25-14-16-27(32-3)17-15-25)29(31)18-19-33-20-24-10-7-6-8-11-24/h6-12,14-17,26,28-29,31H,4-5,13,18-23H2,1-3H3/b12-9-/t26-,28-,29-/m0/s1
InChIKeyZTRLXRXUBCVQCV-BEBRZNSKSA-N
MW498.66 g/mol
LogP5.67
Rot. Bonds16

About (Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol

(Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol (PubChem CID 155245670) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is (Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol.

Molecular Properties

Compound Name(Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol
PubChem CID155245670
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name(Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol
SMILESCCC1(CC)OC[C@H](C/C=C\[C@@H](COCc2ccc(OC)cc2)[C@@H](O)CCOCc2ccccc2)O1
InChIInChI=1S/C30H42O6/c1-4-30(5-2)35-23-28(36-30)13-9-12-26(22-34-21-25-14-16-27(32-3)17-15-25)29(31)18-19-33-20-24-10-7-6-8-11-24/h6-12,14-17,26,28-29,31H,4-5,13,18-23H2,1-3H3/b12-9-/t26-,28-,29-/m0/s1
InChIKeyZTRLXRXUBCVQCV-BEBRZNSKSA-N
XLogP5.67
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(Z,3S,4S)-1-butoxy-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]hept-5-en-3-yl] acetate
CID 134990561
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
[(3S,4S,5R,6S)-1-butoxy-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-5,6-bis(methylsulfonyloxy)heptan-3-yl] acetate
CID 134990191
(3S,4S)-1-[(4-methoxyphenyl)methoxy]-4-[[(2S)-1-phenylmethoxybut-3-en-2-yl]amino]hex-5-en-3-ol
CID 11464055
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
(E,2S)-8-[(2S,3R)-3-[(4-methoxyphenyl)methoxymethyl]oxiran-2-yl]-1-phenylmethoxyoct-6-en-2-ol
CID 101233356
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-2-ol
CID 10869218
(3R)-3-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropane-1,2-diol
CID 72708076
(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal
CID 123472204
(4R)-4-benzyl-3-[(2R,3S)-2-ethenyl-3-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
CID 166513975

Frequently Asked Questions

What is the IUPAC name of (Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol?
The IUPAC name of (Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol (CID 155245670) is (Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol.
What is the SMILES notation for (Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol?
The canonical SMILES for (Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol is CCC1(CC)OC[C@H](C/C=C\[C@@H](COCc2ccc(OC)cc2)[C@@H](O)CCOCc2ccccc2)O1.
What is the InChIKey of (Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol?
The InChIKey is ZTRLXRXUBCVQCV-BEBRZNSKSA-N. The full InChI is InChI=1S/C30H42O6/c1-4-30(5-2)35-23-28(36-30)13-9-12-26(22-34-21-25-14-16-27(32-3)17-15-25)29(31)18-19-33-20-24-10-7-6-8-11-24/h6-12,14-17,26,28-29,31H,4-5,13,18-23H2,1-3H3/b12-9-/t26-,28-,29-/m0/s1.
What are the key properties of (Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol?
(Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol has a molecular weight of 498.66 g/mol, XLogP of 5.67, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,4S)-7-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-4-[(4-methoxyphenyl)methoxymethyl]-1-phenylmethoxyhept-5-en-3-ol is sourced from PubChem (CID 155245670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).