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

C29H50NO10P — CID 170747365

IUPAC1,2-dimethoxybenzene;[2,2-dimethylpropanoyloxymethoxy-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate;molecular hydrogen
SMILESCN1CCC2CC=C(OP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CC21.COc1ccccc1OC.[H][H].[H][H]
InChIInChI=1S/C21H36NO8P.C8H10O2.2H2/c1-20(2,3)18(23)26-13-28-31(25,29-14-27-19(24)21(4,5)6)30-16-9-8-15-10-11-22(7)17(15)12-16;1-9-7-5-3-4-6-8(7)10-2;;/h9,15,17H,8,10-14H2,1-7H3;3-6H,1-2H3;2*1H
InChIKeyMGCPCYGJWUOYPL-UHFFFAOYSA-N
MW603.69 g/mol
LogP6.43
Rot. Bonds10

About 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

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 (PubChem CID 170747365) has the molecular formula C29H50NO10P and a molecular weight of 603.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2-dimethoxybenzene;[2,2-dimethylpropanoyloxymethoxy-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate;molecular hydrogen
PubChem CID170747365
Molecular FormulaC29H50NO10P
Molecular Weight603.69 g/mol
Exact Mass603.32
IUPAC Name1,2-dimethoxybenzene;[2,2-dimethylpropanoyloxymethoxy-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate;molecular hydrogen
SMILESCN1CCC2CC=C(OP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CC21.COc1ccccc1OC.[H][H].[H][H]
InChIInChI=1S/C21H36NO8P.C8H10O2.2H2/c1-20(2,3)18(23)26-13-28-31(25,29-14-27-19(24)21(4,5)6)30-16-9-8-15-10-11-22(7)17(15)12-16;1-9-7-5-3-4-6-8(7)10-2;;/h9,15,17H,8,10-14H2,1-7H3;3-6H,1-2H3;2*1H
InChIKeyMGCPCYGJWUOYPL-UHFFFAOYSA-N
XLogP6.43
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate
CID 170747362
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
tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene
CID 170747378
1,2-dimethoxybenzene;(6R)-1-methyl-6-piperidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;molecular hydrogen
CID 171567392
1-fluoro-2,3-dimethoxybenzene;1-methyl-3,3a,4,5,7,7a-hexahydro-2H-indol-6-one
CID 177037119
2-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]-1,3,2λ5-dioxaphosphepane 2-oxide
CID 170747325
tert-butyl carbamate;2-[(2-methoxyphenoxy)methyl]oxirane;molecular hydrogen
CID 157082570
(7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane
CID 171567539
1,2-dimethoxybenzene;1,7-dimethyl-3,3a,7,7a-tetrahydro-2H-indol-6-one
CID 171562818
1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) N,N-dimethylcarbamate
CID 170747098
3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 102420215
1,2-dimethoxybenzene;4-methyl-3,3a,5,6,6a,6b-hexahydro-1aH-oxireno[2,3-e]indol-2-one
CID 171567428

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC2CC=C(OP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CC21.COc1ccccc1OC.[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is MGCPCYGJWUOYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36NO8P.C8H10O2.2H2/c1-20(2,3)18(23)26-13-28-31(25,29-14-27-19(24)21(4,5)6)30-16-9-8-15-10-11-22(7)17(15)12-16;1-9-7-5-3-4-6-8(7)10-2;;/h9,15,17H,8,10-14H2,1-7H3;3-6H,1-2H3;2*1H.
What are the key properties of 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?
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 has a molecular weight of 603.69 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170747365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).