methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate

C16H26O2 — CID 22216717

IUPACmethyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)OC
InChIInChI=1S/C16H26O2/c1-11-7-8-12-15(2,3)9-6-10-16(12,4)13(11)14(17)18-5/h12-13H,1,6-10H2,2-5H3/t12-,13+,16-/m0/s1
InChIKeyOGTZZPDGRYENGN-ZENOOKHLSA-N
MW250.38 g/mol
LogP3.96
Rot. Bonds1

About methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate

methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate (PubChem CID 22216717) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
PubChem CID22216717
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Namemethyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)OC
InChIInChI=1S/C16H26O2/c1-11-7-8-12-15(2,3)9-6-10-16(12,4)13(11)14(17)18-5/h12-13H,1,6-10H2,2-5H3/t12-,13+,16-/m0/s1
InChIKeyOGTZZPDGRYENGN-ZENOOKHLSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate (CID 22216717) is methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
The InChIKey is OGTZZPDGRYENGN-ZENOOKHLSA-N. The full InChI is InChI=1S/C16H26O2/c1-11-7-8-12-15(2,3)9-6-10-16(12,4)13(11)14(17)18-5/h12-13H,1,6-10H2,2-5H3/t12-,13+,16-/m0/s1.
What are the key properties of methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate has a molecular weight of 250.38 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 22216717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).