(3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one

C19H32O5 — CID 72708012

IUPAC(3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
SMILESCCCCCCC[C@H]1OC(=O)CC[C@H](O)/C=C/[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H32O5/c1-4-5-6-7-8-9-15-18-16(23-19(2,3)24-18)12-10-14(20)11-13-17(21)22-15/h10,12,14-16,18,20H,4-9,11,13H2,1-3H3/b12-10+/t14-,15-,16+,18-/m1/s1
InChIKeyKDEFQBVNCUPVNQ-ZXZQLWFOSA-N
MW340.46 g/mol
LogP3.49
Rot. Bonds6

About (3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one

(3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one (PubChem CID 72708012) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one.

Molecular Properties

Compound Name(3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
PubChem CID72708012
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name(3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
SMILESCCCCCCC[C@H]1OC(=O)CC[C@H](O)/C=C/[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C19H32O5/c1-4-5-6-7-8-9-15-18-16(23-19(2,3)24-18)12-10-14(20)11-13-17(21)22-15/h10,12,14-16,18,20H,4-9,11,13H2,1-3H3/b12-10+/t14-,15-,16+,18-/m1/s1
InChIKeyKDEFQBVNCUPVNQ-ZXZQLWFOSA-N
XLogP3.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The IUPAC name of (3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one (CID 72708012) is (3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one.
What is the SMILES notation for (3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The canonical SMILES for (3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one is CCCCCCC[C@H]1OC(=O)CC[C@H](O)/C=C/[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The InChIKey is KDEFQBVNCUPVNQ-ZXZQLWFOSA-N. The full InChI is InChI=1S/C19H32O5/c1-4-5-6-7-8-9-15-18-16(23-19(2,3)24-18)12-10-14(20)11-13-17(21)22-15/h10,12,14-16,18,20H,4-9,11,13H2,1-3H3/b12-10+/t14-,15-,16+,18-/m1/s1.
What are the key properties of (3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
(3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one has a molecular weight of 340.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9S,10E,11aS)-4-heptyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one is sourced from PubChem (CID 72708012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).