dimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate

C19H26O6 — CID 102085992

IUPACdimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)C(=CC1)C(C)(C)CC[C@@H]2OC(C)=O
InChIInChI=1S/C19H26O6/c1-11(20)25-14-9-10-18(2,3)13-8-7-12(16(21)23-5)15(17(22)24-6)19(13,14)4/h8,14H,7,9-10H2,1-6H3/t14-,19-/m0/s1
InChIKeyVSZCYVNAUYJJAD-LIRRHRJNSA-N
MW350.41 g/mol
LogP2.72
Rot. Bonds3

About dimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate

dimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate (PubChem CID 102085992) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is dimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
PubChem CID102085992
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Namedimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)C(=CC1)C(C)(C)CC[C@@H]2OC(C)=O
InChIInChI=1S/C19H26O6/c1-11(20)25-14-9-10-18(2,3)13-8-7-12(16(21)23-5)15(17(22)24-6)19(13,14)4/h8,14H,7,9-10H2,1-6H3/t14-,19-/m0/s1
InChIKeyVSZCYVNAUYJJAD-LIRRHRJNSA-N
XLogP2.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?
The IUPAC name of dimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate (CID 102085992) is dimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(C)C(=CC1)C(C)(C)CC[C@@H]2OC(C)=O.
What is the InChIKey of dimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?
The InChIKey is VSZCYVNAUYJJAD-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H26O6/c1-11(20)25-14-9-10-18(2,3)13-8-7-12(16(21)23-5)15(17(22)24-6)19(13,14)4/h8,14H,7,9-10H2,1-6H3/t14-,19-/m0/s1.
What are the key properties of dimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate?
dimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate has a molecular weight of 350.41 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (8S,8aR)-8-acetyloxy-5,5,8a-trimethyl-3,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate is sourced from PubChem (CID 102085992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).