methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate

C17H24O5 — CID 15953944

IUPACmethyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)C1C=C(C=O)[C@](O)(C=O)C2(C)CCCC(C)(C)C12
InChIInChI=1S/C17H24O5/c1-15(2)6-5-7-16(3)13(15)12(14(20)22-4)8-11(9-18)17(16,21)10-19/h8-10,12-13,21H,5-7H2,1-4H3/t12?,13?,16?,17-/m1/s1
InChIKeyQZFDOZWCSDCZGC-YAAHMLIESA-N
MW308.37 g/mol
LogP1.68
Rot. Bonds3

About methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate

methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate (PubChem CID 15953944) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate
PubChem CID15953944
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namemethyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)C1C=C(C=O)[C@](O)(C=O)C2(C)CCCC(C)(C)C12
InChIInChI=1S/C17H24O5/c1-15(2)6-5-7-16(3)13(15)12(14(20)22-4)8-11(9-18)17(16,21)10-19/h8-10,12-13,21H,5-7H2,1-4H3/t12?,13?,16?,17-/m1/s1
InChIKeyQZFDOZWCSDCZGC-YAAHMLIESA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate (CID 15953944) is methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate is COC(=O)C1C=C(C=O)[C@](O)(C=O)C2(C)CCCC(C)(C)C12.
What is the InChIKey of methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate?
The InChIKey is QZFDOZWCSDCZGC-YAAHMLIESA-N. The full InChI is InChI=1S/C17H24O5/c1-15(2)6-5-7-16(3)13(15)12(14(20)22-4)8-11(9-18)17(16,21)10-19/h8-10,12-13,21H,5-7H2,1-4H3/t12?,13?,16?,17-/m1/s1.
What are the key properties of methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate?
methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate 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 methyl (4S)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 15953944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).