methyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate

C16H24O4 — CID 11011393

IUPACmethyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC(C)(C)[C@H]2C1=C(C=O)[C@H](C)C[C@@H]2O
InChIInChI=1S/C16H24O4/c1-9-6-11(18)13-12(10(9)7-17)16(4,14(19)20-5)8-15(13,2)3/h7,9,11,13,18H,6,8H2,1-5H3/t9-,11+,13-,16+/m1/s1
InChIKeyCIWANMKRQBXGMX-NGMYAQNXSA-N
MW280.36 g/mol
LogP2.11
Rot. Bonds2

About methyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate

methyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate (PubChem CID 11011393) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate
PubChem CID11011393
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC(C)(C)[C@H]2C1=C(C=O)[C@H](C)C[C@@H]2O
InChIInChI=1S/C16H24O4/c1-9-6-11(18)13-12(10(9)7-17)16(4,14(19)20-5)8-15(13,2)3/h7,9,11,13,18H,6,8H2,1-5H3/t9-,11+,13-,16+/m1/s1
InChIKeyCIWANMKRQBXGMX-NGMYAQNXSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate?
The IUPAC name of methyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate (CID 11011393) is methyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate.
What is the SMILES notation for methyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate?
The canonical SMILES for methyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate is COC(=O)[C@@]1(C)CC(C)(C)[C@H]2C1=C(C=O)[C@H](C)C[C@@H]2O.
What is the InChIKey of methyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate?
The InChIKey is CIWANMKRQBXGMX-NGMYAQNXSA-N. The full InChI is InChI=1S/C16H24O4/c1-9-6-11(18)13-12(10(9)7-17)16(4,14(19)20-5)8-15(13,2)3/h7,9,11,13,18H,6,8H2,1-5H3/t9-,11+,13-,16+/m1/s1.
What are the key properties of methyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate?
methyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,4S,6R)-7-formyl-4-hydroxy-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate is sourced from PubChem (CID 11011393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).