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

C11H16O2 — CID 12783066

IUPAC(3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]
SMILESC1=CC[C@H]2CC3(C[C@H]2C1)OCCO3
InChIInChI=1S/C11H16O2/c1-2-4-10-8-11(7-9(10)3-1)12-5-6-13-11/h1-2,9-10H,3-8H2/t9-,10+
InChIKeyVYGFOIPPMMXQBI-AOOOYVTPSA-N
MW180.25 g/mol
LogP2.11
Rot. Bonds

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

(3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane] (PubChem CID 12783066) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane].

Molecular Properties

Compound Name(3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]
PubChem CID12783066
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]
SMILESC1=CC[C@H]2CC3(C[C@H]2C1)OCCO3
InChIInChI=1S/C11H16O2/c1-2-4-10-8-11(7-9(10)3-1)12-5-6-13-11/h1-2,9-10H,3-8H2/t9-,10+
InChIKeyVYGFOIPPMMXQBI-AOOOYVTPSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.11
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)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]?
The IUPAC name of (3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane] (CID 12783066) is (3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane].
What is the SMILES notation for (3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]?
The canonical SMILES for (3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane] is C1=CC[C@H]2CC3(C[C@H]2C1)OCCO3.
What is the InChIKey of (3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]?
The InChIKey is VYGFOIPPMMXQBI-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-4-10-8-11(7-9(10)3-1)12-5-6-13-11/h1-2,9-10H,3-8H2/t9-,10+.
What are the key properties of (3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]?
(3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane] has a molecular weight of 180.25 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane] is sourced from PubChem (CID 12783066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).