methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C16H24O3 — CID 87087222

IUPACmethyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC#CC1(O)CCCC2[C@](C)(C(=O)OC)CCC[C@]21C
InChIInChI=1S/C16H24O3/c1-5-16(18)11-6-8-12-14(2,13(17)19-4)9-7-10-15(12,16)3/h1,12,18H,6-11H2,2-4H3/t12?,14-,15-,16?/m1/s1
InChIKeyVXOPLXCSUKPZCT-OYPFRJMLSA-N
MW264.36 g/mol
LogP2.52
Rot. Bonds1

About methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 87087222) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID87087222
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC#CC1(O)CCCC2[C@](C)(C(=O)OC)CCC[C@]21C
InChIInChI=1S/C16H24O3/c1-5-16(18)11-6-8-12-14(2,13(17)19-4)9-7-10-15(12,16)3/h1,12,18H,6-11H2,2-4H3/t12?,14-,15-,16?/m1/s1
InChIKeyVXOPLXCSUKPZCT-OYPFRJMLSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 87087222) is methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C#CC1(O)CCCC2[C@](C)(C(=O)OC)CCC[C@]21C.
What is the InChIKey of methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is VXOPLXCSUKPZCT-OYPFRJMLSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-16(18)11-6-8-12-14(2,13(17)19-4)9-7-10-15(12,16)3/h1,12,18H,6-11H2,2-4H3/t12?,14-,15-,16?/m1/s1.
What are the key properties of methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR)-5-ethynyl-5-hydroxy-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 87087222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).