CID 101375530

C35H47NO8P+2 — CID 101375530

IUPAC—
SMILESCC[N+](CC)(CC)O[PH+]([O])C[C@H]1CC(OC(C)=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C35H47NO8P/c1-7-36(8-2,9-3)44-45(38)25-27-23-34(42-26(4)37)43-33(27)24-41-35(28-13-11-10-12-14-28,29-15-19-31(39-5)20-16-29)30-17-21-32(40-6)22-18-30/h10-22,27,33-34,45H,7-9,23-25H2,1-6H3/q+2/t27-,33-,34?/m1/s1
InChIKeyAVVOHMPIFHNZSV-YLLXFHGBSA-N
MW640.73 g/mol
LogP6.59
Rot. Bonds16

About CID 101375530

CID 101375530 (PubChem CID 101375530) has the molecular formula C35H47NO8P+2 and a molecular weight of 640.73 g/mol.

Molecular Properties

Compound NameCID 101375530
PubChem CID101375530
Molecular FormulaC35H47NO8P+2
Molecular Weight640.73 g/mol
Exact Mass640.30
IUPAC Name—
SMILESCC[N+](CC)(CC)O[PH+]([O])C[C@H]1CC(OC(C)=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C35H47NO8P/c1-7-36(8-2,9-3)44-45(38)25-27-23-34(42-26(4)37)43-33(27)24-41-35(28-13-11-10-12-14-28,29-15-19-31(39-5)20-16-29)30-17-21-32(40-6)22-18-30/h10-22,27,33-34,45H,7-9,23-25H2,1-6H3/q+2/t27-,33-,34?/m1/s1
InChIKeyAVVOHMPIFHNZSV-YLLXFHGBSA-N
XLogP6.59
TPSA92.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-5-acetyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate
CID 102461653
(2S,3R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-methyloxirane
CID 10861318
[(2S,3R,4S)-2-acetyloxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 23244298
CID 89240141
CID 89240141
ethyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 23075047
S-benzyl (2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolane-2-carbothioate
CID 10603138
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870
(2R,3S,4R,6S)-6-methoxy-2-(trityloxymethyl)oxane-3,4-diol
CID 11811858
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
CID 4979069
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-5-(2-amino-2-oxoethyl)-6-(3-aminopropoxy)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxan-3-yl]acetic acid
CID 155433671
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868

Frequently Asked Questions

What is the IUPAC name of CID 101375530?
The IUPAC name of CID 101375530 (CID 101375530) is not available.
What is the SMILES notation for CID 101375530?
The canonical SMILES for CID 101375530 is CC[N+](CC)(CC)O[PH+]([O])C[C@H]1CC(OC(C)=O)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of CID 101375530?
The InChIKey is AVVOHMPIFHNZSV-YLLXFHGBSA-N. The full InChI is InChI=1S/C35H47NO8P/c1-7-36(8-2,9-3)44-45(38)25-27-23-34(42-26(4)37)43-33(27)24-41-35(28-13-11-10-12-14-28,29-15-19-31(39-5)20-16-29)30-17-21-32(40-6)22-18-30/h10-22,27,33-34,45H,7-9,23-25H2,1-6H3/q+2/t27-,33-,34?/m1/s1.
What are the key properties of CID 101375530?
CID 101375530 has a molecular weight of 640.73 g/mol, XLogP of 6.59, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101375530 is sourced from PubChem (CID 101375530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).