2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene

C30H46O14 — CID 89022664

IUPAC2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene
SMILESCOCOc1cc(OCOC)c(C(C)[C@H](OCOC)[C@@H](OCOC)c2ccc(OCOC)c(OCOC)c2)c(OCOC)c1
InChIInChI=1S/C30H46O14/c1-21(28-26(41-17-34-5)12-23(38-14-31-2)13-27(28)42-18-35-6)29(43-19-36-7)30(44-20-37-8)22-9-10-24(39-15-32-3)25(11-22)40-16-33-4/h9-13,21,29-30H,14-20H2,1-8H3/t21?,29-,30-/m0/s1
InChIKeyKYXVIMZVKQQBTO-YCIRJXQPSA-N
MW630.68 g/mol
LogP4.05
Rot. Bonds25

About 2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene

2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene (PubChem CID 89022664) has the molecular formula C30H46O14 and a molecular weight of 630.68 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene.

Molecular Properties

Compound Name2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene
PubChem CID89022664
Molecular FormulaC30H46O14
Molecular Weight630.68 g/mol
Exact Mass630.29
IUPAC Name2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene
SMILESCOCOc1cc(OCOC)c(C(C)[C@H](OCOC)[C@@H](OCOC)c2ccc(OCOC)c(OCOC)c2)c(OCOC)c1
InChIInChI=1S/C30H46O14/c1-21(28-26(41-17-34-5)12-23(38-14-31-2)13-27(28)42-18-35-6)29(43-19-36-7)30(44-20-37-8)22-9-10-24(39-15-32-3)25(11-22)40-16-33-4/h9-13,21,29-30H,14-20H2,1-8H3/t21?,29-,30-/m0/s1
InChIKeyKYXVIMZVKQQBTO-YCIRJXQPSA-N
XLogP4.05
TPSA129.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-[3,4-bis(methoxymethoxy)phenyl]-2,3-bis(methoxymethoxy)-1-[2,4,6-tris(methoxymethoxy)phenyl]propan-1-ol
CID 11433632
(1R)-1-[3-methoxy-4-(methoxymethoxy)phenyl]ethanol
CID 65364454
4-ethyl-1,2-bis(methoxymethoxy)benzene
CID 59060180
2-ethoxy-4-methoxy-1-(methoxymethoxy)benzene
CID 118066872
1-iodo-2-(methoxymethoxy)-4-propan-2-ylbenzene
CID 171367568
[3,4-bis(methoxymethoxy)phenyl]methyl-triphenylphosphanium
CID 22381105
1-[2,4-dimethoxy-6-(methoxymethoxy)phenyl]ethanol
CID 150637393
(1R)-1-[3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-ol
CID 125478495
2-[3,5-bis(methoxymethoxy)-2-phenylphenyl]butanoic acid
CID 23147060
[2,6-dimethyl-4-tri(propan-2-yl)silyloxyphenyl]-[4-(methoxymethoxy)-3-methylphenyl]methanol
CID 25149324
1,4-bis(methoxymethoxy)benzene
CID 542643
4-fluoro-2-(methoxymethoxy)-1-propan-2-yloxybenzene
CID 165354855

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene?
The IUPAC name of 2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene (CID 89022664) is 2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene.
What is the SMILES notation for 2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene?
The canonical SMILES for 2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene is COCOc1cc(OCOC)c(C(C)[C@H](OCOC)[C@@H](OCOC)c2ccc(OCOC)c(OCOC)c2)c(OCOC)c1.
What is the InChIKey of 2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene?
The InChIKey is KYXVIMZVKQQBTO-YCIRJXQPSA-N. The full InChI is InChI=1S/C30H46O14/c1-21(28-26(41-17-34-5)12-23(38-14-31-2)13-27(28)42-18-35-6)29(43-19-36-7)30(44-20-37-8)22-9-10-24(39-15-32-3)25(11-22)40-16-33-4/h9-13,21,29-30H,14-20H2,1-8H3/t21?,29-,30-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene?
2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene has a molecular weight of 630.68 g/mol, XLogP of 4.05, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[3,4-bis(methoxymethoxy)phenyl]-3,4-bis(methoxymethoxy)butan-2-yl]-1,3,5-tris(methoxymethoxy)benzene is sourced from PubChem (CID 89022664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).