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

C37H29NO7 — CID 46199383

IUPAC(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-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)c1O
InChIInChI=1S/C37H29NO7/c1-41-29-12-21(13-30(42-2)36(29)39)33-23-14-27-28(45-17-44-27)15-24(23)35(25-16-43-37(40)34(25)33)38-26-11-9-20-7-6-18-4-3-5-19-8-10-22(26)32(20)31(18)19/h3-15,25,33-35,38-39H,16-17H2,1-2H3/t25-,33+,34-,35+/m0/s1
InChIKeyAHSUETVPEKJRGY-NVNCCIFVSA-N
MW599.64 g/mol
LogP7.12
Rot. Bonds5

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

(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (PubChem CID 46199383) has the molecular formula C37H29NO7 and a molecular weight of 599.64 g/mol. Its IUPAC name is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
PubChem CID46199383
Molecular FormulaC37H29NO7
Molecular Weight599.64 g/mol
Exact Mass599.19
IUPAC Name(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-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)c1O
InChIInChI=1S/C37H29NO7/c1-41-29-12-21(13-30(42-2)36(29)39)33-23-14-27-28(45-17-44-27)15-24(23)35(25-16-43-37(40)34(25)33)38-26-11-9-20-7-6-18-4-3-5-19-8-10-22(26)32(20)31(18)19/h3-15,25,33-35,38-39H,16-17H2,1-2H3/t25-,33+,34-,35+/m0/s1
InChIKeyAHSUETVPEKJRGY-NVNCCIFVSA-N
XLogP7.12
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-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)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one (CID 46199383) is (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-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)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-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)c1O.
What is the InChIKey of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
The InChIKey is AHSUETVPEKJRGY-NVNCCIFVSA-N. The full InChI is InChI=1S/C37H29NO7/c1-41-29-12-21(13-30(42-2)36(29)39)33-23-14-27-28(45-17-44-27)15-24(23)35(25-16-43-37(40)34(25)33)38-26-11-9-20-7-6-18-4-3-5-19-8-10-22(26)32(20)31(18)19/h3-15,25,33-35,38-39H,16-17H2,1-2H3/t25-,33+,34-,35+/m0/s1.
What are the key properties of (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one?
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one has a molecular weight of 599.64 g/mol, XLogP of 7.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(pyren-1-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 46199383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).