methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate

C22H24O5 — CID 12605549

IUPACmethyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1CC=C(C)[C@@H]2CCOCc1ccccc1
InChIInChI=1S/C22H24O5/c1-15-8-9-18-19(23)10-11-20(24)22(18,21(25)26-2)17(15)12-13-27-14-16-6-4-3-5-7-16/h3-8,10-11,17-18H,9,12-14H2,1-2H3/t17-,18-,22+/m0/s1
InChIKeyXTORRYPZUOPPHN-NPPFBWRTSA-N
MW368.43 g/mol
LogP3.04
Rot. Bonds6

About methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate

methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate (PubChem CID 12605549) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate
PubChem CID12605549
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Namemethyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1CC=C(C)[C@@H]2CCOCc1ccccc1
InChIInChI=1S/C22H24O5/c1-15-8-9-18-19(23)10-11-20(24)22(18,21(25)26-2)17(15)12-13-27-14-16-6-4-3-5-7-16/h3-8,10-11,17-18H,9,12-14H2,1-2H3/t17-,18-,22+/m0/s1
InChIKeyXTORRYPZUOPPHN-NPPFBWRTSA-N
XLogP3.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate (CID 12605549) is methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@@]12C(=O)C=CC(=O)[C@@H]1CC=C(C)[C@@H]2CCOCc1ccccc1.
What is the InChIKey of methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The InChIKey is XTORRYPZUOPPHN-NPPFBWRTSA-N. The full InChI is InChI=1S/C22H24O5/c1-15-8-9-18-19(23)10-11-20(24)22(18,21(25)26-2)17(15)12-13-27-14-16-6-4-3-5-7-16/h3-8,10-11,17-18H,9,12-14H2,1-2H3/t17-,18-,22+/m0/s1.
What are the key properties of methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aR,8aR)-3-methyl-5,8-dioxo-4-(2-phenylmethoxyethyl)-4,8a-dihydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 12605549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).