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

C14H22O2 — CID 10727753

IUPACmethyl (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@]2(C)CCC=C(C)[C@H]2C1
InChIInChI=1S/C14H22O2/c1-10-5-4-7-14(2)8-6-11(9-12(10)14)13(15)16-3/h5,11-12H,4,6-9H2,1-3H3/t11-,12+,14-/m0/s1
InChIKeyPAZASAQZVQYHQR-SCRDCRAPSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds1

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

methyl (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate (PubChem CID 10727753) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is methyl (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate
PubChem CID10727753
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namemethyl (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@]2(C)CCC=C(C)[C@H]2C1
InChIInChI=1S/C14H22O2/c1-10-5-4-7-14(2)8-6-11(9-12(10)14)13(15)16-3/h5,11-12H,4,6-9H2,1-3H3/t11-,12+,14-/m0/s1
InChIKeyPAZASAQZVQYHQR-SCRDCRAPSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.32
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 (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate (CID 10727753) is methyl (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate is COC(=O)[C@H]1CC[C@]2(C)CCC=C(C)[C@H]2C1.
What is the InChIKey of methyl (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate?
The InChIKey is PAZASAQZVQYHQR-SCRDCRAPSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-5-4-7-14(2)8-6-11(9-12(10)14)13(15)16-3/h5,11-12H,4,6-9H2,1-3H3/t11-,12+,14-/m0/s1.
What are the key properties of methyl (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate?
methyl (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 10727753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).