(3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C16H26O5 — CID 11109302

IUPAC(3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCCCCCCC/C=C\[C@@H]1OC(=O)[C@H]2OC(OC)O[C@@H]12
InChIInChI=1S/C16H26O5/c1-3-4-5-6-7-8-9-10-11-12-13-14(15(17)19-12)21-16(18-2)20-13/h10-14,16H,3-9H2,1-2H3/b11-10-/t12-,13-,14-,16?/m0/s1
InChIKeyDTUKUSLHKVLRFR-DOPXWKRESA-N
MW298.38 g/mol
LogP2.93
Rot. Bonds9

About (3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 11109302) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID11109302
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCCCCCCC/C=C\[C@@H]1OC(=O)[C@H]2OC(OC)O[C@@H]12
InChIInChI=1S/C16H26O5/c1-3-4-5-6-7-8-9-10-11-12-13-14(15(17)19-12)21-16(18-2)20-13/h10-14,16H,3-9H2,1-2H3/b11-10-/t12-,13-,14-,16?/m0/s1
InChIKeyDTUKUSLHKVLRFR-DOPXWKRESA-N
XLogP2.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 11109302) is (3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CCCCCCCC/C=C\[C@@H]1OC(=O)[C@H]2OC(OC)O[C@@H]12.
What is the InChIKey of (3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is DTUKUSLHKVLRFR-DOPXWKRESA-N. The full InChI is InChI=1S/C16H26O5/c1-3-4-5-6-7-8-9-10-11-12-13-14(15(17)19-12)21-16(18-2)20-13/h10-14,16H,3-9H2,1-2H3/b11-10-/t12-,13-,14-,16?/m0/s1.
What are the key properties of (3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 298.38 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 11109302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).