[propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate

C48H78O34P4 — CID 10192287

IUPAC[propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate
SMILESCCC(=O)OCOP(=O)(OCOC(=O)CC)O[C@H]1[C@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@H]2OC3C(O[C@H]2[C@@H]1OP(=O)(OCOC(=O)CC)OCOC(=O)CC)C1CCC3(C)C1(C)C
InChIInChI=1S/C48H78O34P4/c1-12-31(49)61-22-69-83(57,70-23-62-32(50)13-2)79-42-40-41(78-46-39(77-40)30-20-21-48(46,11)47(30,9)10)43(80-84(58,71-24-63-33(51)14-3)72-25-64-34(52)15-4)45(82-86(60,75-28-67-37(55)18-7)76-29-68-38(56)19-8)44(42)81-85(59,73-26-65-35(53)16-5)74-27-66-36(54)17-6/h30,39-46H,12-29H2,1-11H3/t30?,39?,40-,41+,42+,43+,44-,45-,46?,48?/m1/s1
InChIKeySRKYPISGMYAHIR-WUIRVIRVSA-N
MW1323.01 g/mol
LogP7.37
Rot. Bonds40

About [propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate

[propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate (PubChem CID 10192287) has the molecular formula C48H78O34P4 and a molecular weight of 1323.01 g/mol. Its IUPAC name is [propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate.

Molecular Properties

Compound Name[propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate
PubChem CID10192287
Molecular FormulaC48H78O34P4
Molecular Weight1323.01 g/mol
Exact Mass1322.33
IUPAC Name[propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate
SMILESCCC(=O)OCOP(=O)(OCOC(=O)CC)O[C@H]1[C@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@H]2OC3C(O[C@H]2[C@@H]1OP(=O)(OCOC(=O)CC)OCOC(=O)CC)C1CCC3(C)C1(C)C
InChIInChI=1S/C48H78O34P4/c1-12-31(49)61-22-69-83(57,70-23-62-32(50)13-2)79-42-40-41(78-46-39(77-40)30-20-21-48(46,11)47(30,9)10)43(80-84(58,71-24-63-33(51)14-3)72-25-64-34(52)15-4)45(82-86(60,75-28-67-37(55)18-7)76-29-68-38(56)19-8)44(42)81-85(59,73-26-65-35(53)16-5)74-27-66-36(54)17-6/h30,39-46H,12-29H2,1-11H3/t30?,39?,40-,41+,42+,43+,44-,45-,46?,48?/m1/s1
InChIKeySRKYPISGMYAHIR-WUIRVIRVSA-N
XLogP7.37
TPSA407.90 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds40
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.01
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate with MolForge

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Related Compounds

[(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate
CID 87739999
[(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate
CID 10148804
1,11,11-trimethyl-3,6-dioxatricyclo[6.2.1.02,7]undecane
CID 88759012
[(2-methylpropan-2-yl)oxy-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate
CID 122697879
[[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate
CID 10486214
(2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide
CID 25058623
[1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate
CID 546314
[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 11246288
ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 7054096
ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 11868331
[2-oxo-2-[(1S,3S)-1,2,2,3-tetramethylcyclopentyl]ethyl] propanoate
CID 7054284
[2-oxo-2-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]ethyl] propanoate
CID 7054286

Frequently Asked Questions

What is the IUPAC name of [propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate?
The IUPAC name of [propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate (CID 10192287) is [propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate.
What is the SMILES notation for [propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate?
The canonical SMILES for [propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate is CCC(=O)OCOP(=O)(OCOC(=O)CC)O[C@H]1[C@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@H]2OC3C(O[C@H]2[C@@H]1OP(=O)(OCOC(=O)CC)OCOC(=O)CC)C1CCC3(C)C1(C)C.
What is the InChIKey of [propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate?
The InChIKey is SRKYPISGMYAHIR-WUIRVIRVSA-N. The full InChI is InChI=1S/C48H78O34P4/c1-12-31(49)61-22-69-83(57,70-23-62-32(50)13-2)79-42-40-41(78-46-39(77-40)30-20-21-48(46,11)47(30,9)10)43(80-84(58,71-24-63-33(51)14-3)72-25-64-34(52)15-4)45(82-86(60,75-28-67-37(55)18-7)76-29-68-38(56)19-8)44(42)81-85(59,73-26-65-35(53)16-5)74-27-66-36(54)17-6/h30,39-46H,12-29H2,1-11H3/t30?,39?,40-,41+,42+,43+,44-,45-,46?,48?/m1/s1.
What are the key properties of [propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate?
[propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate has a molecular weight of 1323.01 g/mol, XLogP of 7.37, 40 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [propanoyloxymethoxy-[[(4R,5S,6R,7R,8S,9S)-6,7,8-tris[bis(propanoyloxymethoxy)phosphoryloxy]-12,15,15-trimethyl-3,10-dioxatetracyclo[10.2.1.02,11.04,9]pentadecan-5-yl]oxy]phosphoryl]oxymethyl propanoate is sourced from PubChem (CID 10192287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).