[(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate

C17H24O5 — CID 102034772

IUPAC[(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)(C)[C@H]2C(=C(C=O)[C@H](C)C[C@@H]2O)[C@@]1(C)C=O
InChIInChI=1S/C17H24O5/c1-9-6-12(21)14-13(11(9)7-18)17(5,8-19)15(16(14,3)4)22-10(2)20/h7-9,12,14-15,21H,6H2,1-5H3/t9-,12+,14-,15-,17-/m1/s1
InChIKeyLOZDGOGEQSPGNS-RTNSRKOKSA-N
MW308.37 g/mol
LogP1.68
Rot. Bonds3

About [(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate

[(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate (PubChem CID 102034772) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate
PubChem CID102034772
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)(C)[C@H]2C(=C(C=O)[C@H](C)C[C@@H]2O)[C@@]1(C)C=O
InChIInChI=1S/C17H24O5/c1-9-6-12(21)14-13(11(9)7-18)17(5,8-19)15(16(14,3)4)22-10(2)20/h7-9,12,14-15,21H,6H2,1-5H3/t9-,12+,14-,15-,17-/m1/s1
InChIKeyLOZDGOGEQSPGNS-RTNSRKOKSA-N
XLogP1.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate with MolForge

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Related Compounds

Botryendial
CID 10803586
7-Hydroxydeacetylbotryenalol
CID 11334679
Botryenalol
CID 15786208
Methyl botryenaloate
CID 11011393
Methyl acetyl botryenaloate
CID 101688438
7alpha-Hydroxybotryenalol
CID 102034773
Acetyl botryenaloate
CID 15786209
[(4aR,6R,7aR,7bS)-7a-hydroxy-3,6,7b-trimethyl-4-oxo-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-6-yl]methyl octadecanoate
CID 101712059
[(1R,2R,4S,6R)-2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
CID 10066466
methyl 3-[(4aR,4bS,8aS,9aS)-7-methyl-2,5-dioxo-4,4a,8,8a,9,9a-hexahydro-3H-indeno[2,1-b]pyran-4b-yl]-3-hydroxypropanoate
CID 59053112
2,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde
CID 72805852
(2-acetyloxy-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl) acetate
CID 85108868

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate?
The IUPAC name of [(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate (CID 102034772) is [(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate is CC(=O)O[C@@H]1C(C)(C)[C@H]2C(=C(C=O)[C@H](C)C[C@@H]2O)[C@@]1(C)C=O.
What is the InChIKey of [(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate?
The InChIKey is LOZDGOGEQSPGNS-RTNSRKOKSA-N. The full InChI is InChI=1S/C17H24O5/c1-9-6-12(21)14-13(11(9)7-18)17(5,8-19)15(16(14,3)4)22-10(2)20/h7-9,12,14-15,21H,6H2,1-5H3/t9-,12+,14-,15-,17-/m1/s1.
What are the key properties of [(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate?
[(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate has a molecular weight of 308.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,4S,6R)-1,7-diformyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-2-yl] acetate is sourced from PubChem (CID 102034772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).