[(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

C32H61NO7 — CID 130187909

IUPAC[(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCOCC(CO[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1C)NC(=O)OC
InChIInChI=1S/C32H61NO7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37-22-29(33-32(35)36-6)23-39-31-27(4)25(2)26(3)30(40-31)24-38-28(5)34/h25-27,29-31H,7-24H2,1-6H3,(H,33,35)/t25-,26-,27?,29?,30?,31+/m0/s1
InChIKeyRNBNXAASRWPNLN-RQIUDDPQSA-N
MW571.84 g/mol
LogP7.42
Rot. Bonds23

About [(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

[(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 130187909) has the molecular formula C32H61NO7 and a molecular weight of 571.84 g/mol. Its IUPAC name is [(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
PubChem CID130187909
Molecular FormulaC32H61NO7
Molecular Weight571.84 g/mol
Exact Mass571.44
IUPAC Name[(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCOCC(CO[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1C)NC(=O)OC
InChIInChI=1S/C32H61NO7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37-22-29(33-32(35)36-6)23-39-31-27(4)25(2)26(3)30(40-31)24-38-28(5)34/h25-27,29-31H,7-24H2,1-6H3,(H,33,35)/t25-,26-,27?,29?,30?,31+/m0/s1
InChIKeyRNBNXAASRWPNLN-RQIUDDPQSA-N
XLogP7.42
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.84
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 159104296
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70521523
N-[1-hexoxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexanamide
CID 101215233
methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate
CID 162021489
[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-nonyldodecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-nonyldodecanoate
CID 58422957
[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(3-octylundecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-octylundecanoate
CID 58422955
[(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate
CID 90245357
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2R)-3-dodecoxy-2-(octadecanoylamino)propoxy]oxan-2-yl]methyl benzoate
CID 101215248
(2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate
CID 174061685
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate
CID 91723132

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 130187909) is [(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCOCC(CO[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1C)NC(=O)OC.
What is the InChIKey of [(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?
The InChIKey is RNBNXAASRWPNLN-RQIUDDPQSA-N. The full InChI is InChI=1S/C32H61NO7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37-22-29(33-32(35)36-6)23-39-31-27(4)25(2)26(3)30(40-31)24-38-28(5)34/h25-27,29-31H,7-24H2,1-6H3,(H,33,35)/t25-,26-,27?,29?,30?,31+/m0/s1.
What are the key properties of [(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?
[(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 571.84 g/mol, XLogP of 7.42, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-6-[3-hexadecoxy-2-(methoxycarbonylamino)propoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 130187909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).