(3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane]

C15H22O2 — CID 71518468

IUPAC(3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane]
SMILESC#C[C@]12CCC[C@H]1CC1(CC2(C)C)OCCO1
InChIInChI=1S/C15H22O2/c1-4-14-7-5-6-12(14)10-15(11-13(14,2)3)16-8-9-17-15/h1,12H,5-11H2,2-3H3/t12-,14-/m0/s1
InChIKeyVRDSSYSFBMUVON-JSGCOSHPSA-N
MW234.34 g/mol
LogP2.97
Rot. Bonds

About (3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane]

(3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane] (PubChem CID 71518468) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane].

Molecular Properties

Compound Name(3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane]
PubChem CID71518468
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane]
SMILESC#C[C@]12CCC[C@H]1CC1(CC2(C)C)OCCO1
InChIInChI=1S/C15H22O2/c1-4-14-7-5-6-12(14)10-15(11-13(14,2)3)16-8-9-17-15/h1,12H,5-11H2,2-3H3/t12-,14-/m0/s1
InChIKeyVRDSSYSFBMUVON-JSGCOSHPSA-N
XLogP2.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane]?
The IUPAC name of (3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane] (CID 71518468) is (3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane].
What is the SMILES notation for (3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane]?
The canonical SMILES for (3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane] is C#C[C@]12CCC[C@H]1CC1(CC2(C)C)OCCO1.
What is the InChIKey of (3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane]?
The InChIKey is VRDSSYSFBMUVON-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-14-7-5-6-12(14)10-15(11-13(14,2)3)16-8-9-17-15/h1,12H,5-11H2,2-3H3/t12-,14-/m0/s1.
What are the key properties of (3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane]?
(3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane] has a molecular weight of 234.34 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7a-ethynyl-7,7-dimethylspiro[1,2,3,3a,4,6-hexahydroindene-5,2'-1,3-dioxolane] is sourced from PubChem (CID 71518468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).