[(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

C29H46O7 — CID 134990561

IUPAC[(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
SMILESCCCCOCC[C@H](OC(C)=O)[C@@H](/C=C\C[C@H]1COC(CC)(CC)O1)COCc1ccc(OC)cc1
InChIInChI=1S/C29H46O7/c1-6-9-18-32-19-17-28(35-23(4)30)25(21-33-20-24-13-15-26(31-5)16-14-24)11-10-12-27-22-34-29(7-2,8-3)36-27/h10-11,13-16,25,27-28H,6-9,12,17-22H2,1-5H3/b11-10-/t25-,27-,28-/m0/s1
InChIKeyQFBUBQJLLBYQTB-HVENSMKDSA-N
MW506.68 g/mol
LogP5.84
Rot. Bonds18

About [(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

[(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 (PubChem CID 134990561) has the molecular formula C29H46O7 and a molecular weight of 506.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134990561
Molecular FormulaC29H46O7
Molecular Weight506.68 g/mol
Exact Mass506.32
IUPAC Name[(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
SMILESCCCCOCC[C@H](OC(C)=O)[C@@H](/C=C\C[C@H]1COC(CC)(CC)O1)COCc1ccc(OC)cc1
InChIInChI=1S/C29H46O7/c1-6-9-18-32-19-17-28(35-23(4)30)25(21-33-20-24-13-15-26(31-5)16-14-24)11-10-12-27-22-34-29(7-2,8-3)36-27/h10-11,13-16,25,27-28H,6-9,12,17-22H2,1-5H3/b11-10-/t25-,27-,28-/m0/s1
InChIKeyQFBUBQJLLBYQTB-HVENSMKDSA-N
XLogP5.84
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[(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
1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate
CID 102441448
(3R)-3-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propanal
CID 11088567
ethyl (E,2R,5R)-5-hydroxy-5-[(4R,5R)-5-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4-dimethylpent-3-enoate
CID 102350335
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
ethyl (E,4S)-4-methoxy-6-[(4-methoxyphenyl)methoxy]-2-methylhex-2-enoate
CID 134839548
(2R)-2-[(4-methoxyphenyl)methoxymethyl]hexan-1-ol
CID 101173431
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methylhept-4-enal
CID 123472204
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
1-[[(E,6R)-8-bromo-6-methylnon-7-enoxy]methyl]-4-methoxybenzene
CID 11279700

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCOCC[C@H](OC(C)=O)[C@@H](/C=C\C[C@H]1COC(CC)(CC)O1)COCc1ccc(OC)cc1.
What is the InChIKey of [(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?
The InChIKey is QFBUBQJLLBYQTB-HVENSMKDSA-N. The full InChI is InChI=1S/C29H46O7/c1-6-9-18-32-19-17-28(35-23(4)30)25(21-33-20-24-13-15-26(31-5)16-14-24)11-10-12-27-22-34-29(7-2,8-3)36-27/h10-11,13-16,25,27-28H,6-9,12,17-22H2,1-5H3/b11-10-/t25-,27-,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 506.68 g/mol, XLogP of 5.84, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134990561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).