(3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol

C13H22O3 — CID 10868006

IUPAC(3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol
SMILESC=C1CC(O)CCC[C@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C13H22O3/c1-9-7-10(14)5-4-6-11-12(8-9)16-13(2,3)15-11/h10-12,14H,1,4-8H2,2-3H3/t10?,11-,12-/m1/s1
InChIKeyQNBUPVTZVKBAOM-PQDIPPBSSA-N
MW226.32 g/mol
LogP2.39
Rot. Bonds

About (3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol

(3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol (PubChem CID 10868006) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol.

Molecular Properties

Compound Name(3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol
PubChem CID10868006
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol
SMILESC=C1CC(O)CCC[C@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C13H22O3/c1-9-7-10(14)5-4-6-11-12(8-9)16-13(2,3)15-11/h10-12,14H,1,4-8H2,2-3H3/t10?,11-,12-/m1/s1
InChIKeyQNBUPVTZVKBAOM-PQDIPPBSSA-N
XLogP2.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol?
The IUPAC name of (3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol (CID 10868006) is (3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol.
What is the SMILES notation for (3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol?
The canonical SMILES for (3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol is C=C1CC(O)CCC[C@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of (3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol?
The InChIKey is QNBUPVTZVKBAOM-PQDIPPBSSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-7-10(14)5-4-6-11-12(8-9)16-13(2,3)15-11/h10-12,14H,1,4-8H2,2-3H3/t10?,11-,12-/m1/s1.
What are the key properties of (3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol?
(3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol has a molecular weight of 226.32 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aR)-2,2-dimethyl-5-methylidene-3a,4,6,7,8,9,10,10a-octahydrocyclonona[d][1,3]dioxol-7-ol is sourced from PubChem (CID 10868006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).