[(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate

C18H28O5 — CID 11034686

IUPAC[(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate
SMILESC[C@H]1C(=O)[C@@]2(C)[C@@H](OC=O)CCC(C)(C)[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H28O5/c1-10-12-13(23-17(4,5)22-12)14-16(2,3)8-7-11(21-9-19)18(14,6)15(10)20/h9-14H,7-8H2,1-6H3/t10-,11+,12-,13-,14+,18+/m1/s1
InChIKeyLNXQYQUKZRSCGR-BUBPUTBESA-N
MW324.42 g/mol
LogP2.71
Rot. Bonds2

About [(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate

[(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate (PubChem CID 11034686) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate.

Molecular Properties

Compound Name[(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate
PubChem CID11034686
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name[(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate
SMILESC[C@H]1C(=O)[C@@]2(C)[C@@H](OC=O)CCC(C)(C)[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C18H28O5/c1-10-12-13(23-17(4,5)22-12)14-16(2,3)8-7-11(21-9-19)18(14,6)15(10)20/h9-14H,7-8H2,1-6H3/t10-,11+,12-,13-,14+,18+/m1/s1
InChIKeyLNXQYQUKZRSCGR-BUBPUTBESA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate with MolForge

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methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethyl-1'-(2-oxoethyl)spiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydronaphthalene]-1'-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate?
The IUPAC name of [(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate (CID 11034686) is [(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate.
What is the SMILES notation for [(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate?
The canonical SMILES for [(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate is C[C@H]1C(=O)[C@@]2(C)[C@@H](OC=O)CCC(C)(C)[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate?
The InChIKey is LNXQYQUKZRSCGR-BUBPUTBESA-N. The full InChI is InChI=1S/C18H28O5/c1-10-12-13(23-17(4,5)22-12)14-16(2,3)8-7-11(21-9-19)18(14,6)15(10)20/h9-14H,7-8H2,1-6H3/t10-,11+,12-,13-,14+,18+/m1/s1.
What are the key properties of [(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate?
[(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate has a molecular weight of 324.42 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5aR,6S,9aS,9bS)-2,2,4,5a,9,9-hexamethyl-5-oxo-4,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-6-yl] formate is sourced from PubChem (CID 11034686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).