(3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]

C16H24O2 — CID 71606813

IUPAC(3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
SMILESC=CC[C@H]1C=C[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3
InChIInChI=1S/C16H24O2/c1-4-5-12-6-7-13-8-16(9-14(12)13)17-10-15(2,3)11-18-16/h4,6-7,12-14H,1,5,8-11H2,2-3H3/t12-,13+,14+/m0/s1
InChIKeyBBUPYTCQKWLJKP-BFHYXJOUSA-N
MW248.37 g/mol
LogP3.54
Rot. Bonds2

About (3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]

(3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] (PubChem CID 71606813) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene].

Molecular Properties

Compound Name(3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
PubChem CID71606813
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
SMILESC=CC[C@H]1C=C[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3
InChIInChI=1S/C16H24O2/c1-4-5-12-6-7-13-8-16(9-14(12)13)17-10-15(2,3)11-18-16/h4,6-7,12-14H,1,5,8-11H2,2-3H3/t12-,13+,14+/m0/s1
InChIKeyBBUPYTCQKWLJKP-BFHYXJOUSA-N
XLogP3.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
The IUPAC name of (3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] (CID 71606813) is (3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene].
What is the SMILES notation for (3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
The canonical SMILES for (3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] is C=CC[C@H]1C=C[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3.
What is the InChIKey of (3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
The InChIKey is BBUPYTCQKWLJKP-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-5-12-6-7-13-8-16(9-14(12)13)17-10-15(2,3)11-18-16/h4,6-7,12-14H,1,5,8-11H2,2-3H3/t12-,13+,14+/m0/s1.
What are the key properties of (3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
(3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] has a molecular weight of 248.37 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4'S,6'aS)-5,5-dimethyl-4'-prop-2-enylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] is sourced from PubChem (CID 71606813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).