(2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione

C16H20O6 — CID 10881382

IUPAC(2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione
SMILESCC1(C)OC[C@H]([C@H]2CCC3=CC[C@@H]4C(=O)OC(=O)[C@@H]4[C@@H]3O2)O1
InChIInChI=1S/C16H20O6/c1-16(2)19-7-11(22-16)10-6-4-8-3-5-9-12(13(8)20-10)15(18)21-14(9)17/h3,9-13H,4-7H2,1-2H3/t9-,10+,11+,12-,13+/m0/s1
InChIKeyGJJJIXQHQNDJRZ-CKIKVBCHSA-N
MW308.33 g/mol
LogP1.33
Rot. Bonds1

About (2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione

(2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione (PubChem CID 10881382) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione.

Molecular Properties

Compound Name(2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione
PubChem CID10881382
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione
SMILESCC1(C)OC[C@H]([C@H]2CCC3=CC[C@@H]4C(=O)OC(=O)[C@@H]4[C@@H]3O2)O1
InChIInChI=1S/C16H20O6/c1-16(2)19-7-11(22-16)10-6-4-8-3-5-9-12(13(8)20-10)15(18)21-14(9)17/h3,9-13H,4-7H2,1-2H3/t9-,10+,11+,12-,13+/m0/s1
InChIKeyGJJJIXQHQNDJRZ-CKIKVBCHSA-N
XLogP1.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione with MolForge

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Related Compounds

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CID 168297477
[(9R,12S)-1,13-dimethoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
CID 90870931
[(1R,2Z,4R,9R,10R,12R,13R)-1,13-dimethoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
CID 68830982
[(1R,4R,9R,10R,12R,13R)-1,13-dimethoxy-2,12-dimethyl-8-methylidene-5-oxo-6,15-dioxatricyclo[10.2.1.04,9]pentadec-2-en-10-yl] 2-methylpropanoate
CID 91067936
5-(4,5,6-trimethoxyhepta-1,3,5-trien-2-yl)-5a,8,8a,9,10,10a-hexahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
CID 123376598
Ethyl 5-(2,2-diethoxyethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139363272
8-Tetradecyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 174792974
Methyl 6-(2,2-dimethyl-1,3-dioxolan-4-yl)-7-methyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-3a-carboxylate
CID 5255032
[(2R,3S,4R,6aS,9aS,9bS)-3,4-diacetyloxy-7,9-dioxo-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromen-2-yl]methyl acetate
CID 10905338
(6aS,9aS,9bS)-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione
CID 10910734
methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate
CID 11021383
(2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione
CID 11088427

Frequently Asked Questions

What is the IUPAC name of (2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione?
The IUPAC name of (2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione (CID 10881382) is (2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione.
What is the SMILES notation for (2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione?
The canonical SMILES for (2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione is CC1(C)OC[C@H]([C@H]2CCC3=CC[C@@H]4C(=O)OC(=O)[C@@H]4[C@@H]3O2)O1.
What is the InChIKey of (2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione?
The InChIKey is GJJJIXQHQNDJRZ-CKIKVBCHSA-N. The full InChI is InChI=1S/C16H20O6/c1-16(2)19-7-11(22-16)10-6-4-8-3-5-9-12(13(8)20-10)15(18)21-14(9)17/h3,9-13H,4-7H2,1-2H3/t9-,10+,11+,12-,13+/m0/s1.
What are the key properties of (2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione?
(2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione has a molecular weight of 308.33 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione is sourced from PubChem (CID 10881382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).