(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one

C27H31NO8 — CID 102380546

IUPAC(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one
SMILESCOCO[C@H]1C[C@@H]2C(=C[C@H]1OCOC)[C@@H](c1ccc3c(c1)OCO3)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C27H31NO8/c1-30-14-33-24-11-20-21(12-25(24)34-15-31-2)28(13-17-4-7-19(32-3)8-5-17)27(29)26(20)18-6-9-22-23(10-18)36-16-35-22/h4-11,21,24-26H,12-16H2,1-3H3/t21-,24-,25+,26-/m1/s1
InChIKeyBFFRAPMFOBAYPH-ATPOPXNDSA-N
MW497.54 g/mol
LogP3.23
Rot. Bonds10

About (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one

(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one (PubChem CID 102380546) has the molecular formula C27H31NO8 and a molecular weight of 497.54 g/mol. Its IUPAC name is (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one.

Molecular Properties

Compound Name(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one
PubChem CID102380546
Molecular FormulaC27H31NO8
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Name(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one
SMILESCOCO[C@H]1C[C@@H]2C(=C[C@H]1OCOC)[C@@H](c1ccc3c(c1)OCO3)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C27H31NO8/c1-30-14-33-24-11-20-21(12-25(24)34-15-31-2)28(13-17-4-7-19(32-3)8-5-17)27(29)26(20)18-6-9-22-23(10-18)36-16-35-22/h4-11,21,24-26H,12-16H2,1-3H3/t21-,24-,25+,26-/m1/s1
InChIKeyBFFRAPMFOBAYPH-ATPOPXNDSA-N
XLogP3.23
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one?
The IUPAC name of (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one (CID 102380546) is (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one.
What is the SMILES notation for (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one?
The canonical SMILES for (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one is COCO[C@H]1C[C@@H]2C(=C[C@H]1OCOC)[C@@H](c1ccc3c(c1)OCO3)C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one?
The InChIKey is BFFRAPMFOBAYPH-ATPOPXNDSA-N. The full InChI is InChI=1S/C27H31NO8/c1-30-14-33-24-11-20-21(12-25(24)34-15-31-2)28(13-17-4-7-19(32-3)8-5-17)27(29)26(20)18-6-9-22-23(10-18)36-16-35-22/h4-11,21,24-26H,12-16H2,1-3H3/t21-,24-,25+,26-/m1/s1.
What are the key properties of (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one?
(3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one has a molecular weight of 497.54 g/mol, XLogP of 3.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S,7aR)-3-(1,3-benzodioxol-5-yl)-5,6-bis(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-5,6,7,7a-tetrahydro-3H-indol-2-one is sourced from PubChem (CID 102380546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).