(1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol

C14H22O2 — CID 162850758

IUPAC(1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol
SMILESCC[C@H]1CC[C@@]2(CO2)[C@@H]2[C@H]1C=C(C)C[C@H]2O
InChIInChI=1S/C14H22O2/c1-3-10-4-5-14(8-16-14)13-11(10)6-9(2)7-12(13)15/h6,10-13,15H,3-5,7-8H2,1-2H3/t10-,11-,12+,13+,14+/m0/s1
InChIKeyOWZXGEVKINNJST-ODXJTPSBSA-N
MW222.33 g/mol
LogP2.52
Rot. Bonds1

About (1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol

(1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol (PubChem CID 162850758) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol.

Molecular Properties

Compound Name(1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol
PubChem CID162850758
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol
SMILESCC[C@H]1CC[C@@]2(CO2)[C@@H]2[C@H]1C=C(C)C[C@H]2O
InChIInChI=1S/C14H22O2/c1-3-10-4-5-14(8-16-14)13-11(10)6-9(2)7-12(13)15/h6,10-13,15H,3-5,7-8H2,1-2H3/t10-,11-,12+,13+,14+/m0/s1
InChIKeyOWZXGEVKINNJST-ODXJTPSBSA-N
XLogP2.52
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol?
The IUPAC name of (1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol (CID 162850758) is (1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol.
What is the SMILES notation for (1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol?
The canonical SMILES for (1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol is CC[C@H]1CC[C@@]2(CO2)[C@@H]2[C@H]1C=C(C)C[C@H]2O.
What is the InChIKey of (1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol?
The InChIKey is OWZXGEVKINNJST-ODXJTPSBSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-10-4-5-14(8-16-14)13-11(10)6-9(2)7-12(13)15/h6,10-13,15H,3-5,7-8H2,1-2H3/t10-,11-,12+,13+,14+/m0/s1.
What are the key properties of (1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol?
(1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol has a molecular weight of 222.33 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol is sourced from PubChem (CID 162850758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).