[[(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

C27H40NO11P — CID 170747114

IUPAC[[(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
SMILESCOc1ccc([C@@]23CC=C(OP(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)CC2N(C)CC3)cc1OC
InChIInChI=1S/C27H40NO11P/c1-18(2)37-25(29)33-16-35-40(36-17-34-26(30)38-19(3)4)39-21-10-11-27(12-13-28(5)24(27)15-21)20-8-9-22(31-6)23(14-20)32-7/h8-10,14,18-19,24H,11-13,15-17H2,1-7H3/t24?,27-/m0/s1
InChIKeyZIITVYCWUWXSII-WKDCXCOVSA-N
MW585.59 g/mol
LogP5.64
Rot. Bonds13

About [[(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

[[(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 (PubChem CID 170747114) has the molecular formula C27H40NO11P and a molecular weight of 585.59 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID170747114
Molecular FormulaC27H40NO11P
Molecular Weight585.59 g/mol
Exact Mass585.23
IUPAC Name[[(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
SMILESCOc1ccc([C@@]23CC=C(OP(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)CC2N(C)CC3)cc1OC
InChIInChI=1S/C27H40NO11P/c1-18(2)37-25(29)33-16-35-40(36-17-34-26(30)38-19(3)4)39-21-10-11-27(12-13-28(5)24(27)15-21)20-8-9-22(31-6)23(14-20)32-7/h8-10,14,18-19,24H,11-13,15-17H2,1-7H3/t24?,27-/m0/s1
InChIKeyZIITVYCWUWXSII-WKDCXCOVSA-N
XLogP5.64
TPSA120.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.59
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is COc1ccc([C@@]23CC=C(OP(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)CC2N(C)CC3)cc1OC.
What is the InChIKey of [[(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?
The InChIKey is ZIITVYCWUWXSII-WKDCXCOVSA-N. The full InChI is InChI=1S/C27H40NO11P/c1-18(2)37-25(29)33-16-35-40(36-17-34-26(30)38-19(3)4)39-21-10-11-27(12-13-28(5)24(27)15-21)20-8-9-22(31-6)23(14-20)32-7/h8-10,14,18-19,24H,11-13,15-17H2,1-7H3/t24?,27-/m0/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 585.59 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 170747114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).