(2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol

C15H22O2 — CID 139587878

IUPAC(2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol
SMILESC=C1[C@H](O)[C@H]2C[C@@](C)(CO)CC2=C(C)C12CC2
InChIInChI=1S/C15H22O2/c1-9-11-6-14(3,8-16)7-12(11)13(17)10(2)15(9)4-5-15/h12-13,16-17H,2,4-8H2,1,3H3/t12-,13-,14-/m0/s1
InChIKeyXUXXDJLUAMCRLH-IHRRRGAJSA-N
MW234.34 g/mol
LogP2.42
Rot. Bonds1

About (2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol

(2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol (PubChem CID 139587878) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol.

Molecular Properties

Compound Name(2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol
PubChem CID139587878
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol
SMILESC=C1[C@H](O)[C@H]2C[C@@](C)(CO)CC2=C(C)C12CC2
InChIInChI=1S/C15H22O2/c1-9-11-6-14(3,8-16)7-12(11)13(17)10(2)15(9)4-5-15/h12-13,16-17H,2,4-8H2,1,3H3/t12-,13-,14-/m0/s1
InChIKeyXUXXDJLUAMCRLH-IHRRRGAJSA-N
XLogP2.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
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 (2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol?
The IUPAC name of (2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol (CID 139587878) is (2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol.
What is the SMILES notation for (2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol?
The canonical SMILES for (2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol is C=C1[C@H](O)[C@H]2C[C@@](C)(CO)CC2=C(C)C12CC2.
What is the InChIKey of (2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol?
The InChIKey is XUXXDJLUAMCRLH-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-11-6-14(3,8-16)7-12(11)13(17)10(2)15(9)4-5-15/h12-13,16-17H,2,4-8H2,1,3H3/t12-,13-,14-/m0/s1.
What are the key properties of (2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol?
(2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol has a molecular weight of 234.34 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,4R)-2-(hydroxymethyl)-2,7-dimethyl-5-methylidenespiro[1,3,3a,4-tetrahydroindene-6,1'-cyclopropane]-4-ol is sourced from PubChem (CID 139587878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).