methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate

C20H30O6 — CID 135038536

IUPACmethyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C(O)C(=O)C=C2[C@@H]1CCC(C)[C@]2(C)CCCOC(C)=O
InChIInChI=1S/C20H30O6/c1-12-7-8-14-15(19(12,3)9-6-10-26-13(2)21)11-16(22)17(23)20(14,4)18(24)25-5/h11-12,14,17,23H,6-10H2,1-5H3/t12?,14-,17?,19-,20+/m0/s1
InChIKeyHDNWNSVJQLAAOV-BPCGVDKCSA-N
MW366.45 g/mol
LogP2.43
Rot. Bonds5

About methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate

methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate (PubChem CID 135038536) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
PubChem CID135038536
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namemethyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C(O)C(=O)C=C2[C@@H]1CCC(C)[C@]2(C)CCCOC(C)=O
InChIInChI=1S/C20H30O6/c1-12-7-8-14-15(19(12,3)9-6-10-26-13(2)21)11-16(22)17(23)20(14,4)18(24)25-5/h11-12,14,17,23H,6-10H2,1-5H3/t12?,14-,17?,19-,20+/m0/s1
InChIKeyHDNWNSVJQLAAOV-BPCGVDKCSA-N
XLogP2.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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CID 14543731

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate (CID 135038536) is methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate is COC(=O)[C@@]1(C)C(O)C(=O)C=C2[C@@H]1CCC(C)[C@]2(C)CCCOC(C)=O.
What is the InChIKey of methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The InChIKey is HDNWNSVJQLAAOV-BPCGVDKCSA-N. The full InChI is InChI=1S/C20H30O6/c1-12-7-8-14-15(19(12,3)9-6-10-26-13(2)21)11-16(22)17(23)20(14,4)18(24)25-5/h11-12,14,17,23H,6-10H2,1-5H3/t12?,14-,17?,19-,20+/m0/s1.
What are the key properties of methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate has a molecular weight of 366.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,8aS)-5-(3-acetyloxypropyl)-2-hydroxy-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 135038536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).