(1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]

C15H22O2 — CID 11630033

IUPAC(1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]
SMILESC#CCOC[C@H]1O[C@@]12C[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C15H22O2/c1-5-8-16-10-12-15(17-12)9-11-6-7-14(15,4)13(11,2)3/h1,11-12H,6-10H2,2-4H3/t11-,12-,14-,15+/m1/s1
InChIKeyOVDHZMVASMQYLY-GBOPCIDUSA-N
MW234.34 g/mol
LogP2.62
Rot. Bonds3

About (1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]

(1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] (PubChem CID 11630033) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane].

Molecular Properties

Compound Name(1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]
PubChem CID11630033
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]
SMILESC#CCOC[C@H]1O[C@@]12C[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C15H22O2/c1-5-8-16-10-12-15(17-12)9-11-6-7-14(15,4)13(11,2)3/h1,11-12H,6-10H2,2-4H3/t11-,12-,14-,15+/m1/s1
InChIKeyOVDHZMVASMQYLY-GBOPCIDUSA-N
XLogP2.62
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,2'S,4R)-1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxirane]-2'-yl]methanol
CID 130831289
(4R)-2,2-dimethyl-4-(prop-2-ynoxymethyl)-1,3-dioxolane
CID 102409102
(1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane
CID 101138228
(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxybicyclo[2.2.1]heptane-2-carbonitrile
CID 101133005
1,7,7-trimethyl-2-trimethylsilyloxybicyclo[2.2.1]heptane-2-carbonitrile
CID 85424118
1,1-dibromo-2-(prop-2-ynoxymethyl)cyclopropane
CID 15591604
(1'R,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
CID 98573353
1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-amine
CID 139833586
[(1R,2R,4R)-1,7,7-trimethyl-4'-methylidenespiro[bicyclo[2.2.1]heptane-2,2'-oxolane]-3'-yl]methanol
CID 11536010
(1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 175436353
1,7,7-trimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxetane]-2',4'-dione
CID 88706988
1,7,7-trimethyl-2-trimethylsilyloxybicyclo[2.2.1]heptan-2-ol
CID 141237439

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
The IUPAC name of (1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] (CID 11630033) is (1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane].
What is the SMILES notation for (1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
The canonical SMILES for (1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] is C#CCOC[C@H]1O[C@@]12C[C@H]1CC[C@]2(C)C1(C)C.
What is the InChIKey of (1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
The InChIKey is OVDHZMVASMQYLY-GBOPCIDUSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-8-16-10-12-15(17-12)9-11-6-7-14(15,4)13(11,2)3/h1,11-12H,6-10H2,2-4H3/t11-,12-,14-,15+/m1/s1.
What are the key properties of (1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
(1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] has a molecular weight of 234.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3'R,4R)-1,7,7-trimethyl-3'-(prop-2-ynoxymethyl)spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] is sourced from PubChem (CID 11630033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).