methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C20H30O5 — CID 10807790

IUPACmethyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]2(C)C1CCC(=O)[C@@H]2CCC1CCOC1=O
InChIInChI=1S/C20H30O5/c1-19-10-4-11-20(2,18(23)24-3)16(19)8-7-15(21)14(19)6-5-13-9-12-25-17(13)22/h13-14,16H,4-12H2,1-3H3/t13?,14-,16?,19+,20-/m0/s1
InChIKeyVYGRJLSEKZYMAS-VFVAGYGPSA-N
MW350.46 g/mol
LogP3.29
Rot. Bonds4

About methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 10807790) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID10807790
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namemethyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]2(C)C1CCC(=O)[C@@H]2CCC1CCOC1=O
InChIInChI=1S/C20H30O5/c1-19-10-4-11-20(2,18(23)24-3)16(19)8-7-15(21)14(19)6-5-13-9-12-25-17(13)22/h13-14,16H,4-12H2,1-3H3/t13?,14-,16?,19+,20-/m0/s1
InChIKeyVYGRJLSEKZYMAS-VFVAGYGPSA-N
XLogP3.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 10807790) is methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CCC(=O)[C@@H]2CCC1CCOC1=O.
What is the InChIKey of methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is VYGRJLSEKZYMAS-VFVAGYGPSA-N. The full InChI is InChI=1S/C20H30O5/c1-19-10-4-11-20(2,18(23)24-3)16(19)8-7-15(21)14(19)6-5-13-9-12-25-17(13)22/h13-14,16H,4-12H2,1-3H3/t13?,14-,16?,19+,20-/m0/s1.
What are the key properties of methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,5R)-1,4a-dimethyl-6-oxo-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 10807790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).