methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate

C17H22O8 — CID 10991836

IUPACmethyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1CC=C[C@@H]2OC(C)=O
InChIInChI=1S/C17H22O8/c1-10(18)25-13-8-6-7-12-16(13,15(20)22-3)9-11(21-2)14(19)17(12,23-4)24-5/h6,8-9,12-13H,7H2,1-5H3/t12-,13+,16+/m1/s1
InChIKeyPTNBWOJIGCZMGI-WWGRRREGSA-N
MW354.36 g/mol
LogP0.76
Rot. Bonds5

About methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate

methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (PubChem CID 10991836) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
PubChem CID10991836
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Namemethyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1CC=C[C@@H]2OC(C)=O
InChIInChI=1S/C17H22O8/c1-10(18)25-13-8-6-7-12-16(13,15(20)22-3)9-11(21-2)14(19)17(12,23-4)24-5/h6,8-9,12-13H,7H2,1-5H3/t12-,13+,16+/m1/s1
InChIKeyPTNBWOJIGCZMGI-WWGRRREGSA-N
XLogP0.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate (CID 10991836) is methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@@]12C=C(OC)C(=O)C(OC)(OC)[C@@H]1CC=C[C@@H]2OC(C)=O.
What is the InChIKey of methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
The InChIKey is PTNBWOJIGCZMGI-WWGRRREGSA-N. The full InChI is InChI=1S/C17H22O8/c1-10(18)25-13-8-6-7-12-16(13,15(20)22-3)9-11(21-2)14(19)17(12,23-4)24-5/h6,8-9,12-13H,7H2,1-5H3/t12-,13+,16+/m1/s1.
What are the key properties of methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate?
methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aS,8aR)-4-acetyloxy-6,8,8-trimethoxy-7-oxo-4,8a-dihydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 10991836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).