[(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene

C29H35NO5S — CID 146430318

IUPAC[(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene
SMILESCN([C@H]1CC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1)S(=O)O
InChIInChI=1S/C29H35NO5S/c1-30(36(31)32)27-17-26(22-33-19-23-11-5-2-6-12-23)29(35-21-25-15-9-4-10-16-25)28(18-27)34-20-24-13-7-3-8-14-24/h2-16,26-29H,17-22H2,1H3,(H,31,32)/t26?,27-,28?,29+/m0/s1
InChIKeyWIUWZEFXPDCFNB-VJCJCUICSA-N
MW509.67 g/mol
LogP5.22
Rot. Bonds12

About [(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene

[(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene (PubChem CID 146430318) has the molecular formula C29H35NO5S and a molecular weight of 509.67 g/mol. Its IUPAC name is [(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene.

Molecular Properties

Compound Name[(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene
PubChem CID146430318
Molecular FormulaC29H35NO5S
Molecular Weight509.67 g/mol
Exact Mass509.22
IUPAC Name[(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene
SMILESCN([C@H]1CC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1)S(=O)O
InChIInChI=1S/C29H35NO5S/c1-30(36(31)32)27-17-26(22-33-19-23-11-5-2-6-12-23)29(35-21-25-15-9-4-10-16-25)28(18-27)34-20-24-13-7-3-8-14-24/h2-16,26-29H,17-22H2,1H3,(H,31,32)/t26?,27-,28?,29+/m0/s1
InChIKeyWIUWZEFXPDCFNB-VJCJCUICSA-N
XLogP5.22
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372
(1R,2S,3S,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexane-1-carbaldehyde
CID 134930284
[(1S,2S,3R,4S)-2,3,4-tris(phenylmethoxy)cyclopentyl]methanol
CID 23245876
(1R,2R,3R,5S)-5-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-ol
CID 59979356
(1R,2S,3S,4R,6R)-2,3,4,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11756568
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
diphenyl [(1R,2R,3S,4S,5R)-2,3,4,5-tetrakis(phenylmethoxy)cyclohexyl]methyl phosphate
CID 11228060
(3R,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 46783615
[(5R,6S)-5,6-bis(phenylmethoxy)cyclohex-3-en-1-yl]methoxymethylbenzene
CID 138969880

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene?
The IUPAC name of [(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene (CID 146430318) is [(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene.
What is the SMILES notation for [(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene?
The canonical SMILES for [(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene is CN([C@H]1CC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1)S(=O)O.
What is the InChIKey of [(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene?
The InChIKey is WIUWZEFXPDCFNB-VJCJCUICSA-N. The full InChI is InChI=1S/C29H35NO5S/c1-30(36(31)32)27-17-26(22-33-19-23-11-5-2-6-12-23)29(35-21-25-15-9-4-10-16-25)28(18-27)34-20-24-13-7-3-8-14-24/h2-16,26-29H,17-22H2,1H3,(H,31,32)/t26?,27-,28?,29+/m0/s1.
What are the key properties of [(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene?
[(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene has a molecular weight of 509.67 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[methyl(sulfino)amino]-2,3-bis(phenylmethoxy)cyclohexyl]methoxymethylbenzene is sourced from PubChem (CID 146430318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).