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

C25H28O9 — CID 57333634

IUPAC(5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCCOC(C)Oc1c(OC)cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC
InChIInChI=1S/C25H28O9/c1-5-30-12(2)34-24-19(28-3)6-13(7-20(24)29-4)21-14-8-17-18(33-11-32-17)9-15(14)23(26)16-10-31-25(27)22(16)21/h6-9,12,16,21-23,26H,5,10-11H2,1-4H3/t12?,16-,21+,22-,23+/m0/s1
InChIKeyBWRRBCXTLJTHRW-ZBHQFOLTSA-N
MW472.49 g/mol
LogP3.16
Rot. Bonds7

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

(5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 57333634) has the molecular formula C25H28O9 and a molecular weight of 472.49 g/mol. Its IUPAC name is (5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

Compound Name(5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
PubChem CID57333634
Molecular FormulaC25H28O9
Molecular Weight472.49 g/mol
Exact Mass472.17
IUPAC Name(5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SMILESCCOC(C)Oc1c(OC)cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC
InChIInChI=1S/C25H28O9/c1-5-30-12(2)34-24-19(28-3)6-13(7-20(24)29-4)21-14-8-17-18(33-11-32-17)9-15(14)23(26)16-10-31-25(27)22(16)21/h6-9,12,16,21-23,26H,5,10-11H2,1-4H3/t12?,16-,21+,22-,23+/m0/s1
InChIKeyBWRRBCXTLJTHRW-ZBHQFOLTSA-N
XLogP3.16
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;ethanol
CID 67769446
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;hydrate
CID 56967273
(5R,5aR,8aR,9R)-5-hydroxy-9-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 59584457
[4-[(5S,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] acetate
CID 11091490
5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70958625
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;1-chloroprop-2-en-1-amine
CID 67875291
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;(5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 68740894
(3aS,4R,9S,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 162951250
benzyl [4-(5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl)-2-methoxy-6-phenylmethoxycarbonyloxyphenyl] carbonate
CID 67269804
(5R,5aS,8aS,9R)-5-amino-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10024722
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513

Frequently Asked Questions

What is the IUPAC name of (5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The IUPAC name of (5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 57333634) is (5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.
What is the SMILES notation for (5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The canonical SMILES for (5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is CCOC(C)Oc1c(OC)cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC.
What is the InChIKey of (5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
The InChIKey is BWRRBCXTLJTHRW-ZBHQFOLTSA-N. The full InChI is InChI=1S/C25H28O9/c1-5-30-12(2)34-24-19(28-3)6-13(7-20(24)29-4)21-14-8-17-18(33-11-32-17)9-15(14)23(26)16-10-31-25(27)22(16)21/h6-9,12,16,21-23,26H,5,10-11H2,1-4H3/t12?,16-,21+,22-,23+/m0/s1.
What are the key properties of (5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?
(5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 472.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 57333634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).