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

C12H18O2 — CID 11287015

IUPAC(3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane]
SMILESCC1=CC[C@H]2[C@H](CCC23OCCO3)C1
InChIInChI=1S/C12H18O2/c1-9-2-3-11-10(8-9)4-5-12(11)13-6-7-14-12/h2,10-11H,3-8H2,1H3/t10-,11+/m1/s1
InChIKeyAUWJLVYXTZECMH-MNOVXSKESA-N
MW194.27 g/mol
LogP2.50
Rot. Bonds

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

(3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane] (PubChem CID 11287015) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane].

Molecular Properties

Compound Name(3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane]
PubChem CID11287015
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane]
SMILESCC1=CC[C@H]2[C@H](CCC23OCCO3)C1
InChIInChI=1S/C12H18O2/c1-9-2-3-11-10(8-9)4-5-12(11)13-6-7-14-12/h2,10-11H,3-8H2,1H3/t10-,11+/m1/s1
InChIKeyAUWJLVYXTZECMH-MNOVXSKESA-N
XLogP2.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
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 (3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane]?
The IUPAC name of (3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane] (CID 11287015) is (3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane].
What is the SMILES notation for (3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane]?
The canonical SMILES for (3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane] is CC1=CC[C@H]2[C@H](CCC23OCCO3)C1.
What is the InChIKey of (3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane]?
The InChIKey is AUWJLVYXTZECMH-MNOVXSKESA-N. The full InChI is InChI=1S/C12H18O2/c1-9-2-3-11-10(8-9)4-5-12(11)13-6-7-14-12/h2,10-11H,3-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of (3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane]?
(3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane] has a molecular weight of 194.27 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 11287015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).