[(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

C31H52O13S2 — CID 134990191

IUPAC[(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
SMILESCCCCOCC[C@H](OC(C)=O)[C@H](COCc1ccc(OC)cc1)[C@@H](OS(C)(=O)=O)[C@H](C[C@H]1COC(CC)(CC)O1)OS(C)(=O)=O
InChIInChI=1S/C31H52O13S2/c1-8-11-17-38-18-16-28(41-23(4)32)27(22-39-20-24-12-14-25(37-5)15-13-24)30(44-46(7,35)36)29(43-45(6,33)34)19-26-21-40-31(9-2,10-3)42-26/h12-15,26-30H,8-11,16-22H2,1-7H3/t26-,27-,28-,29-,30+/m0/s1
InChIKeyWIPNSADBQMKYRQ-VFFRCKCKSA-N
MW696.88 g/mol
LogP3.98
Rot. Bonds23

About [(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

[(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 (PubChem CID 134990191) has the molecular formula C31H52O13S2 and a molecular weight of 696.88 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134990191
Molecular FormulaC31H52O13S2
Molecular Weight696.88 g/mol
Exact Mass696.28
IUPAC Name[(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
SMILESCCCCOCC[C@H](OC(C)=O)[C@H](COCc1ccc(OC)cc1)[C@@H](OS(C)(=O)=O)[C@H](C[C@H]1COC(CC)(CC)O1)OS(C)(=O)=O
InChIInChI=1S/C31H52O13S2/c1-8-11-17-38-18-16-28(41-23(4)32)27(22-39-20-24-12-14-25(37-5)15-13-24)30(44-46(7,35)36)29(43-45(6,33)34)19-26-21-40-31(9-2,10-3)42-26/h12-15,26-30H,8-11,16-22H2,1-7H3/t26-,27-,28-,29-,30+/m0/s1
InChIKeyWIPNSADBQMKYRQ-VFFRCKCKSA-N
XLogP3.98
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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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
(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
(3R)-3-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propanal
CID 11088567
[(3R,4S,5R)-4-[(4-methoxyphenyl)methoxy]-5-methylsulfonyloxy-6-(phenylmethoxycarbonylamino)hex-1-en-3-yl] acetate
CID 101041866
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
1-[(4-methoxyphenyl)methoxy]but-3-yn-2-yl acetate
CID 102441448
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
ethyl (E,4S)-4-methoxy-6-[(4-methoxyphenyl)methoxy]-2-methylhex-2-enoate
CID 134839548
(E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol
CID 11382948
(2R)-2-[(4-methoxyphenyl)methoxymethyl]hexan-1-ol
CID 101173431
dimethyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]propanedioate
CID 155933233
1-methoxy-4-(octoxymethyl)benzene
CID 11288168

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCOCC[C@H](OC(C)=O)[C@H](COCc1ccc(OC)cc1)[C@@H](OS(C)(=O)=O)[C@H](C[C@H]1COC(CC)(CC)O1)OS(C)(=O)=O.
What is the InChIKey of [(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?
The InChIKey is WIPNSADBQMKYRQ-VFFRCKCKSA-N. The full InChI is InChI=1S/C31H52O13S2/c1-8-11-17-38-18-16-28(41-23(4)32)27(22-39-20-24-12-14-25(37-5)15-13-24)30(44-46(7,35)36)29(43-45(6,33)34)19-26-21-40-31(9-2,10-3)42-26/h12-15,26-30H,8-11,16-22H2,1-7H3/t26-,27-,28-,29-,30+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 696.88 g/mol, XLogP of 3.98, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134990191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).