(5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

C38H31NO7 — CID 46199226

IUPAC(5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5ccc6cccc7ccc3c5c67)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C38H31NO7/c1-41-30-13-22(14-31(42-2)37(30)43-3)34-24-15-28-29(46-18-45-28)16-25(24)36(26-17-44-38(40)35(26)34)39-27-12-10-21-8-7-19-5-4-6-20-9-11-23(27)33(21)32(19)20/h4-16,26,34-36,39H,17-18H2,1-3H3/t26-,34+,35-,36+/m0/s1
InChIKeyNTMAKYGMVPHOLS-ZDGZTXTGSA-N
MW613.67 g/mol
LogP7.43
Rot. Bonds6

About (5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

(5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 46199226) has the molecular formula C38H31NO7 and a molecular weight of 613.67 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID46199226
Molecular FormulaC38H31NO7
Molecular Weight613.67 g/mol
Exact Mass613.21
IUPAC Name(5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5ccc6cccc7ccc3c5c67)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C38H31NO7/c1-41-30-13-22(14-31(42-2)37(30)43-3)34-24-15-28-29(46-18-45-28)16-25(24)36(26-17-44-38(40)35(26)34)39-27-12-10-21-8-7-19-5-4-6-20-9-11-23(27)33(21)32(19)20/h4-16,26,34-36,39H,17-18H2,1-3H3/t26-,34+,35-,36+/m0/s1
InChIKeyNTMAKYGMVPHOLS-ZDGZTXTGSA-N
XLogP7.43
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 46199226) is (5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5ccc6cccc7ccc3c5c67)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is NTMAKYGMVPHOLS-ZDGZTXTGSA-N. The full InChI is InChI=1S/C38H31NO7/c1-41-30-13-22(14-31(42-2)37(30)43-3)34-24-15-28-29(46-18-45-28)16-25(24)36(26-17-44-38(40)35(26)34)39-27-12-10-21-8-7-19-5-4-6-20-9-11-23(27)33(21)32(19)20/h4-16,26,34-36,39H,17-18H2,1-3H3/t26-,34+,35-,36+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 613.67 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-5-(pyren-1-ylamino)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 46199226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).