(4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one

C18H28O3 — CID 10732427

IUPAC(4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one
SMILESC=C1CC[C@@H]2[C@@H](/C=C(\C)CCC1=O)OC(C)(C)OC2(C)C
InChIInChI=1S/C18H28O3/c1-12-7-10-15(19)13(2)8-9-14-16(11-12)20-18(5,6)21-17(14,3)4/h11,14,16H,2,7-10H2,1,3-6H3/b12-11+/t14-,16-/m1/s1
InChIKeyCZLXQUDWYLAZQZ-ODRPYRSTSA-N
MW292.42 g/mol
LogP4.18
Rot. Bonds

About (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one

(4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one (PubChem CID 10732427) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one.

Molecular Properties

Compound Name(4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one
PubChem CID10732427
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one
SMILESC=C1CC[C@@H]2[C@@H](/C=C(\C)CCC1=O)OC(C)(C)OC2(C)C
InChIInChI=1S/C18H28O3/c1-12-7-10-15(19)13(2)8-9-14-16(11-12)20-18(5,6)21-17(14,3)4/h11,14,16H,2,7-10H2,1,3-6H3/b12-11+/t14-,16-/m1/s1
InChIKeyCZLXQUDWYLAZQZ-ODRPYRSTSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one?
The IUPAC name of (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one (CID 10732427) is (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one.
What is the SMILES notation for (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one?
The canonical SMILES for (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one is C=C1CC[C@@H]2[C@@H](/C=C(\C)CCC1=O)OC(C)(C)OC2(C)C.
What is the InChIKey of (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one?
The InChIKey is CZLXQUDWYLAZQZ-ODRPYRSTSA-N. The full InChI is InChI=1S/C18H28O3/c1-12-7-10-15(19)13(2)8-9-14-16(11-12)20-18(5,6)21-17(14,3)4/h11,14,16H,2,7-10H2,1,3-6H3/b12-11+/t14-,16-/m1/s1.
What are the key properties of (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one?
(4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one has a molecular weight of 292.42 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one is sourced from PubChem (CID 10732427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).