(3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]

C14H22O2 — CID 11127884

IUPAC(3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]
SMILESC=C1C[C@@H]2CC3(C[C@@H]2C1)OCC(C)(C)CO3
InChIInChI=1S/C14H22O2/c1-10-4-11-6-14(7-12(11)5-10)15-8-13(2,3)9-16-14/h11-12H,1,4-9H2,2-3H3/t11-,12+
InChIKeyNHWWYYZKJAVPNW-TXEJJXNPSA-N
MW222.33 g/mol
LogP3.13
Rot. Bonds

About (3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]

(3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane] (PubChem CID 11127884) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane].

Molecular Properties

Compound Name(3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]
PubChem CID11127884
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]
SMILESC=C1C[C@@H]2CC3(C[C@@H]2C1)OCC(C)(C)CO3
InChIInChI=1S/C14H22O2/c1-10-4-11-6-14(7-12(11)5-10)15-8-13(2,3)9-16-14/h11-12H,1,4-9H2,2-3H3/t11-,12+
InChIKeyNHWWYYZKJAVPNW-TXEJJXNPSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.13
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 (3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]?
The IUPAC name of (3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane] (CID 11127884) is (3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane].
What is the SMILES notation for (3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]?
The canonical SMILES for (3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane] is C=C1C[C@@H]2CC3(C[C@@H]2C1)OCC(C)(C)CO3.
What is the InChIKey of (3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]?
The InChIKey is NHWWYYZKJAVPNW-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-4-11-6-14(7-12(11)5-10)15-8-13(2,3)9-16-14/h11-12H,1,4-9H2,2-3H3/t11-,12+.
What are the key properties of (3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]?
(3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane] has a molecular weight of 222.33 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane] is sourced from PubChem (CID 11127884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).