(4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane]

C14H22O2 — CID 10513246

IUPAC(4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane]
SMILESCC1=CCC[C@]2(C)CC3(CC[C@H]12)OCCO3
InChIInChI=1S/C14H22O2/c1-11-4-3-6-13(2)10-14(7-5-12(11)13)15-8-9-16-14/h4,12H,3,5-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyBKZGYWGRERXFBN-CHWSQXEVSA-N
MW222.33 g/mol
LogP3.28
Rot. Bonds

About (4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane]

(4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane] (PubChem CID 10513246) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane].

Molecular Properties

Compound Name(4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane]
PubChem CID10513246
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane]
SMILESCC1=CCC[C@]2(C)CC3(CC[C@H]12)OCCO3
InChIInChI=1S/C14H22O2/c1-11-4-3-6-13(2)10-14(7-5-12(11)13)15-8-9-16-14/h4,12H,3,5-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyBKZGYWGRERXFBN-CHWSQXEVSA-N
XLogP3.28
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 ≤ 53.28
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 (4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane]?
The IUPAC name of (4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane] (CID 10513246) is (4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane].
What is the SMILES notation for (4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane]?
The canonical SMILES for (4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane] is CC1=CCC[C@]2(C)CC3(CC[C@H]12)OCCO3.
What is the InChIKey of (4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane]?
The InChIKey is BKZGYWGRERXFBN-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H22O2/c1-11-4-3-6-13(2)10-14(7-5-12(11)13)15-8-9-16-14/h4,12H,3,5-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane]?
(4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane] has a molecular weight of 222.33 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a,8-dimethylspiro[1,2,4,5,6,8a-hexahydronaphthalene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 10513246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).