(3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one

C19H32O5 — CID 12016595

IUPAC(3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
SMILESCCCCCC[C@H](O)[C@@H]1C/C=C/[C@H]2OC(C)(C)O[C@@H]2CCC(=O)O1
InChIInChI=1S/C19H32O5/c1-4-5-6-7-9-14(20)15-10-8-11-16-17(12-13-18(21)22-15)24-19(2,3)23-16/h8,11,14-17,20H,4-7,9-10,12-13H2,1-3H3/b11-8+/t14-,15-,16+,17+/m0/s1
InChIKeySCZXFULEPJQOOQ-ISFSCYEMSA-N
MW340.46 g/mol
LogP3.49
Rot. Bonds6

About (3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one

(3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one (PubChem CID 12016595) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one.

Molecular Properties

Compound Name(3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
PubChem CID12016595
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name(3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
SMILESCCCCCC[C@H](O)[C@@H]1C/C=C/[C@H]2OC(C)(C)O[C@@H]2CCC(=O)O1
InChIInChI=1S/C19H32O5/c1-4-5-6-7-9-14(20)15-10-8-11-16-17(12-13-18(21)22-15)24-19(2,3)23-16/h8,11,14-17,20H,4-7,9-10,12-13H2,1-3H3/b11-8+/t14-,15-,16+,17+/m0/s1
InChIKeySCZXFULEPJQOOQ-ISFSCYEMSA-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,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one?
The IUPAC name of (3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one (CID 12016595) is (3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one.
What is the SMILES notation for (3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one?
The canonical SMILES for (3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one is CCCCCC[C@H](O)[C@@H]1C/C=C/[C@H]2OC(C)(C)O[C@@H]2CCC(=O)O1.
What is the InChIKey of (3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one?
The InChIKey is SCZXFULEPJQOOQ-ISFSCYEMSA-N. The full InChI is InChI=1S/C19H32O5/c1-4-5-6-7-9-14(20)15-10-8-11-16-17(12-13-18(21)22-15)24-19(2,3)23-16/h8,11,14-17,20H,4-7,9-10,12-13H2,1-3H3/b11-8+/t14-,15-,16+,17+/m0/s1.
What are the key properties of (3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one?
(3aR,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]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,8S,10E,11aR)-8-[(1S)-1-hydroxyheptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one is sourced from PubChem (CID 12016595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).