[(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate

C15H22O10S2 — CID 53345736

IUPAC[(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate
SMILESCC1(C)C2CC=C3C(=O)OCC3[C@@]2(C)C[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C15H22O10S2/c1-14(2)11-5-4-8-9(7-23-13(8)16)15(11,3)6-10(24-26(17,18)19)12(14)25-27(20,21)22/h4,9-12H,5-7H2,1-3H3,(H,17,18,19)(H,20,21,22)/t9?,10-,11?,12+,15-/m1/s1
InChIKeyQUANKECDFDGNIN-FQXOEZIYSA-N
MW426.47 g/mol
LogP0.92
Rot. Bonds4

About [(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate

[(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate (PubChem CID 53345736) has the molecular formula C15H22O10S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is [(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate
PubChem CID53345736
Molecular FormulaC15H22O10S2
Molecular Weight426.47 g/mol
Exact Mass426.07
IUPAC Name[(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate
SMILESCC1(C)C2CC=C3C(=O)OCC3[C@@]2(C)C[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C15H22O10S2/c1-14(2)11-5-4-8-9(7-23-13(8)16)15(11,3)6-10(24-26(17,18)19)12(14)25-27(20,21)22/h4,9-12H,5-7H2,1-3H3,(H,17,18,19)(H,20,21,22)/t9?,10-,11?,12+,15-/m1/s1
InChIKeyQUANKECDFDGNIN-FQXOEZIYSA-N
XLogP0.92
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate with MolForge

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Related Compounds

4-[[(7R,8R,9aS)-7-(3-carboxypropanoyloxy)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl]oxy]-4-oxobutanoic acid
CID 53345944
[(5aR,7S,9aS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate
CID 162899254
7,9a-dimethyl-6-methylidene-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 73042663
(1-oxo-3a,4,5,6-tetrahydro-3H-2-benzofuran-4-yl) methanesulfonate
CID 58375455
(5aS,5bR,7aS,11aS,11bS,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
CID 163013496
[(5aS,9R,9aS,9bS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate
CID 100891947
(5aS,9aS,10aR)-6,6,9a-trimethyl-5,5a,9,10a-tetrahydro-1H-furo[3,4-b][1]benzoxepin-3-one
CID 102163806
(4-hydroxyoxan-3-yl) hydrogen sulfate
CID 58899224
(3aS,3bS,5aS,9aS,9bR,10R)-10-hydroxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-1-one
CID 162872840
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 15127236
(5R,5aR,8aR,9S,9aS)-9-hydroxy-5,7,7-trimethyl-1,5,5a,6,8,8a,9,9a-octahydroazuleno[5,6-c]furan-3-one
CID 14109864
[(4S,5R)-4-ethyl-2-phenyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 89332534

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate?
The IUPAC name of [(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate (CID 53345736) is [(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate.
What is the SMILES notation for [(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate?
The canonical SMILES for [(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate is CC1(C)C2CC=C3C(=O)OCC3[C@@]2(C)C[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.
What is the InChIKey of [(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate?
The InChIKey is QUANKECDFDGNIN-FQXOEZIYSA-N. The full InChI is InChI=1S/C15H22O10S2/c1-14(2)11-5-4-8-9(7-23-13(8)16)15(11,3)6-10(24-26(17,18)19)12(14)25-27(20,21)22/h4,9-12H,5-7H2,1-3H3,(H,17,18,19)(H,20,21,22)/t9?,10-,11?,12+,15-/m1/s1.
What are the key properties of [(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate?
[(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate has a molecular weight of 426.47 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9aS)-6,6,9a-trimethyl-3-oxo-7-sulfooxy-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-8-yl] hydrogen sulfate is sourced from PubChem (CID 53345736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).