methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate

C18H26O4 — CID 500885

IUPACmethyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESC=C1C=C[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC(=O)OC
InChIInChI=1S/C18H26O4/c1-12-7-8-14-17(2,13(12)11-15(19)21-4)9-6-10-18(14,3)16(20)22-5/h7-8,13-14H,1,6,9-11H2,2-5H3/t13-,14+,17+,18-/m0/s1
InChIKeyAJUGDJQAYHMVHJ-JFTQMJAMSA-N
MW306.40 g/mol
LogP3.28
Rot. Bonds3

About methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate (PubChem CID 500885) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
PubChem CID500885
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESC=C1C=C[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC(=O)OC
InChIInChI=1S/C18H26O4/c1-12-7-8-14-17(2,13(12)11-15(19)21-4)9-6-10-18(14,3)16(20)22-5/h7-8,13-14H,1,6,9-11H2,2-5H3/t13-,14+,17+,18-/m0/s1
InChIKeyAJUGDJQAYHMVHJ-JFTQMJAMSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate (CID 500885) is methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate is C=C1C=C[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CC(=O)OC.
What is the InChIKey of methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The InChIKey is AJUGDJQAYHMVHJ-JFTQMJAMSA-N. The full InChI is InChI=1S/C18H26O4/c1-12-7-8-14-17(2,13(12)11-15(19)21-4)9-6-10-18(14,3)16(20)22-5/h7-8,13-14H,1,6,9-11H2,2-5H3/t13-,14+,17+,18-/m0/s1.
What are the key properties of methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 500885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).