benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate

C39H45NO7 — CID 11354188

IUPACbenzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate
SMILESC=CCN[C@H](CC(=O)OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C39H45NO7/c1-2-23-40-34(24-36(43)44-26-30-15-7-3-8-16-30)37(45-27-31-17-9-4-10-18-31)39(47-29-33-21-13-6-14-22-33)38(35(42)25-41)46-28-32-19-11-5-12-20-32/h2-22,34-35,37-42H,1,23-29H2/t34-,35-,37+,38-,39-/m1/s1
InChIKeyDCDVQWZDMAJUCS-UVBAHNABSA-N
MW639.79 g/mol
LogP5.37
Rot. Bonds21

About benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate

benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate (PubChem CID 11354188) has the molecular formula C39H45NO7 and a molecular weight of 639.79 g/mol. Its IUPAC name is benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate.

Molecular Properties

Compound Namebenzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate
PubChem CID11354188
Molecular FormulaC39H45NO7
Molecular Weight639.79 g/mol
Exact Mass639.32
IUPAC Namebenzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate
SMILESC=CCN[C@H](CC(=O)OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C39H45NO7/c1-2-23-40-34(24-36(43)44-26-30-15-7-3-8-16-30)37(45-27-31-17-9-4-10-18-31)39(47-29-33-21-13-6-14-22-33)38(35(42)25-41)46-28-32-19-11-5-12-20-32/h2-22,34-35,37-42H,1,23-29H2/t34-,35-,37+,38-,39-/m1/s1
InChIKeyDCDVQWZDMAJUCS-UVBAHNABSA-N
XLogP5.37
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
benzyl (3R)-3-(hydroxymethyl)hex-5-enoate
CID 58474144
2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal
CID 561693
benzyl but-3-enoate
CID 11019385
dibenzyl 3-hydroxypentanedioate
CID 23067924
(3R,4R,5R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)hexanal
CID 87262078
benzyl 2-[[(2S,4S,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]amino]acetate
CID 54238279
(2R,3R)-2,3-bis(phenylmethoxy)-N,N'-bis(prop-2-enyl)butanediamide
CID 70218763
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate?
The IUPAC name of benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate (CID 11354188) is benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate.
What is the SMILES notation for benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate?
The canonical SMILES for benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate is C=CCN[C@H](CC(=O)OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)CO.
What is the InChIKey of benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate?
The InChIKey is DCDVQWZDMAJUCS-UVBAHNABSA-N. The full InChI is InChI=1S/C39H45NO7/c1-2-23-40-34(24-36(43)44-26-30-15-7-3-8-16-30)37(45-27-31-17-9-4-10-18-31)39(47-29-33-21-13-6-14-22-33)38(35(42)25-41)46-28-32-19-11-5-12-20-32/h2-22,34-35,37-42H,1,23-29H2/t34-,35-,37+,38-,39-/m1/s1.
What are the key properties of benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate?
benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate has a molecular weight of 639.79 g/mol, XLogP of 5.37, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S,5R,6R,7R)-7,8-dihydroxy-4,5,6-tris(phenylmethoxy)-3-(prop-2-enylamino)octanoate is sourced from PubChem (CID 11354188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).