1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen

C29H50NO14P — CID 170747254

IUPAC1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen
SMILESCC(C)OC(=O)OCOCOP(=O)(OCOCOC(=O)OC(C)C)OC1=CC2C(CC1)CCN2C.COc1ccccc1OC.[H][H].[H][H]
InChIInChI=1S/C21H36NO12P.C8H10O2.2H2/c1-15(2)32-20(23)28-11-26-13-30-35(25,31-14-27-12-29-21(24)33-16(3)4)34-18-7-6-17-8-9-22(5)19(17)10-18;1-9-7-5-3-4-6-8(7)10-2;;/h10,15-17,19H,6-9,11-14H2,1-5H3;3-6H,1-2H3;2*1H
InChIKeyZLPBKBPROIQNBE-UHFFFAOYSA-N
MW667.69 g/mol
LogP6.32
Rot. Bonds16

About 1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen

1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen (PubChem CID 170747254) has the molecular formula C29H50NO14P and a molecular weight of 667.69 g/mol. Its IUPAC name is 1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen.

Molecular Properties

Compound Name1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen
PubChem CID170747254
Molecular FormulaC29H50NO14P
Molecular Weight667.69 g/mol
Exact Mass667.30
IUPAC Name1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen
SMILESCC(C)OC(=O)OCOCOP(=O)(OCOCOC(=O)OC(C)C)OC1=CC2C(CC1)CCN2C.COc1ccccc1OC.[H][H].[H][H]
InChIInChI=1S/C21H36NO12P.C8H10O2.2H2/c1-15(2)32-20(23)28-11-26-13-30-35(25,31-14-27-12-29-21(24)33-16(3)4)34-18-7-6-17-8-9-22(5)19(17)10-18;1-9-7-5-3-4-6-8(7)10-2;;/h10,15-17,19H,6-9,11-14H2,1-5H3;3-6H,1-2H3;2*1H
InChIKeyZLPBKBPROIQNBE-UHFFFAOYSA-N
XLogP6.32
TPSA155.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen with MolForge

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Related Compounds

1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite
CID 170747084
tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene
CID 170747378
1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) N,N-dimethylcarbamate
CID 170747098
1,2-dimethoxybenzene;[2,2-dimethylpropanoyloxymethoxy-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate;molecular hydrogen
CID 170747365
[[(3aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,7,7a-tetrahydro-2H-indol-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate
CID 170747114
1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one
CID 171567506
[[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 168837266
methyl 1-methyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate
CID 102085932
(2S)-2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 123510289
3,4-difluorobenzamide;difluoromethane;1,2-dimethoxybenzene;2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;molecular hydrogen
CID 143317103
propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
2-cyclopropyl-1-(4-methoxy-1-methylindol-3-yl)propan-1-one
CID 107360355

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen?
The IUPAC name of 1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen (CID 170747254) is 1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen.
What is the SMILES notation for 1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen?
The canonical SMILES for 1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen is CC(C)OC(=O)OCOCOP(=O)(OCOCOC(=O)OC(C)C)OC1=CC2C(CC1)CCN2C.COc1ccccc1OC.[H][H].[H][H].
What is the InChIKey of 1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen?
The InChIKey is ZLPBKBPROIQNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36NO12P.C8H10O2.2H2/c1-15(2)32-20(23)28-11-26-13-30-35(25,31-14-27-12-29-21(24)33-16(3)4)34-18-7-6-17-8-9-22(5)19(17)10-18;1-9-7-5-3-4-6-8(7)10-2;;/h10,15-17,19H,6-9,11-14H2,1-5H3;3-6H,1-2H3;2*1H.
What are the key properties of 1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen?
1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen has a molecular weight of 667.69 g/mol, XLogP of 6.32, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen is sourced from PubChem (CID 170747254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).