(3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene]

C12H16O2 — CID 101207572

IUPAC(3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene]
SMILESC=C1CC[C@H]2CC3(C=C[C@@H]12)OCCO3
InChIInChI=1S/C12H16O2/c1-9-2-3-10-8-12(5-4-11(9)10)13-6-7-14-12/h4-5,10-11H,1-3,6-8H2/t10-,11-/m0/s1
InChIKeyCYQJOQXEDRUZOY-QWRGUYRKSA-N
MW192.26 g/mol
LogP2.27
Rot. Bonds

About (3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene]

(3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene] (PubChem CID 101207572) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene].

Molecular Properties

Compound Name(3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene]
PubChem CID101207572
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene]
SMILESC=C1CC[C@H]2CC3(C=C[C@@H]12)OCCO3
InChIInChI=1S/C12H16O2/c1-9-2-3-10-8-12(5-4-11(9)10)13-6-7-14-12/h4-5,10-11H,1-3,6-8H2/t10-,11-/m0/s1
InChIKeyCYQJOQXEDRUZOY-QWRGUYRKSA-N
XLogP2.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.27
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 (3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene]?
The IUPAC name of (3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene] (CID 101207572) is (3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene].
What is the SMILES notation for (3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene]?
The canonical SMILES for (3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene] is C=C1CC[C@H]2CC3(C=C[C@@H]12)OCCO3.
What is the InChIKey of (3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene]?
The InChIKey is CYQJOQXEDRUZOY-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16O2/c1-9-2-3-10-8-12(5-4-11(9)10)13-6-7-14-12/h4-5,10-11H,1-3,6-8H2/t10-,11-/m0/s1.
What are the key properties of (3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene]?
(3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene] has a molecular weight of 192.26 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,7'aS)-3'-methylidenespiro[1,3-dioxolane-2,6'-2,3a,7,7a-tetrahydro-1H-indene] is sourced from PubChem (CID 101207572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).