[1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate

C41H80O8 — CID 163042708

IUPAC[1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC(C)CCCCCC)COC1C(O)C(O)C(O)C1O
InChIInChI=1S/C41H80O8/c1-4-6-8-10-11-12-13-14-15-16-19-22-26-30-36(42)49-35(33-48-41-39(45)37(43)38(44)40(41)46)32-47-31-27-23-20-17-18-21-25-29-34(3)28-24-9-7-5-2/h34-35,37-41,43-46H,4-33H2,1-3H3
InChIKeyNJAIBYPBXPTHMM-UHFFFAOYSA-N
MW701.08 g/mol
LogP8.97
Rot. Bonds35

About [1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate

[1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate (PubChem CID 163042708) has the molecular formula C41H80O8 and a molecular weight of 701.08 g/mol. Its IUPAC name is [1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate.

Molecular Properties

Compound Name[1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate
PubChem CID163042708
Molecular FormulaC41H80O8
Molecular Weight701.08 g/mol
Exact Mass700.59
IUPAC Name[1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC(C)CCCCCC)COC1C(O)C(O)C(O)C1O
InChIInChI=1S/C41H80O8/c1-4-6-8-10-11-12-13-14-15-16-19-22-26-30-36(42)49-35(33-48-41-39(45)37(43)38(44)40(41)46)32-47-31-27-23-20-17-18-21-25-29-34(3)28-24-9-7-5-2/h34-35,37-41,43-46H,4-33H2,1-3H3
InChIKeyNJAIBYPBXPTHMM-UHFFFAOYSA-N
XLogP8.97
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.08
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2S)-1-[(10R)-10-methylhexadecoxy]-3-[(2S,3R,4S,5R)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate
CID 162954820
[(2R)-1-[(7R)-7-methylpentadecoxy]-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] pentadecanoate
CID 162914369
[(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate
CID 10439725
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
(1S,2R,3R,4S)-5-[(2R)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentane-1,2,3,4-tetrol
CID 162889539
[(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-[(2S)-2-hydroxy-3-(10-methylhexadecoxy)propoxy]cyclopentyl] 12-methyltetradecanoate
CID 10963508
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-icosoxypropan-2-yl] heptadecanoate
CID 52928463
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-pentadecoxypropan-2-yl] henicosanoate
CID 165212689
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetracosoxypropan-2-yl] tridecanoate
CID 165217468
[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] tridecanoate
CID 165229371
[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tridecoxypropan-2-yl] octadecanoate
CID 165256776

Frequently Asked Questions

What is the IUPAC name of [1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate?
The IUPAC name of [1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate (CID 163042708) is [1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate.
What is the SMILES notation for [1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate?
The canonical SMILES for [1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC(C)CCCCCC)COC1C(O)C(O)C(O)C1O.
What is the InChIKey of [1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate?
The InChIKey is NJAIBYPBXPTHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H80O8/c1-4-6-8-10-11-12-13-14-15-16-19-22-26-30-36(42)49-35(33-48-41-39(45)37(43)38(44)40(41)46)32-47-31-27-23-20-17-18-21-25-29-34(3)28-24-9-7-5-2/h34-35,37-41,43-46H,4-33H2,1-3H3.
What are the key properties of [1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate?
[1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate has a molecular weight of 701.08 g/mol, XLogP of 8.97, 35 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(10-methylhexadecoxy)-3-(2,3,4,5-tetrahydroxycyclopentyl)oxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 163042708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).