(2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane

C19H33IO2 — CID 118243196

IUPAC(2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane
SMILESCCCC/C(C)=C/[C@H]1OC(OC)CC1CC/C(C)=C/CCI
InChIInChI=1S/C19H33IO2/c1-5-6-8-16(3)13-18-17(14-19(21-4)22-18)11-10-15(2)9-7-12-20/h9,13,17-19H,5-8,10-12,14H2,1-4H3/b15-9+,16-13+/t17?,18-,19?/m1/s1
InChIKeyZKJVJYRPAVZACM-BTBRYOQNSA-N
MW420.38 g/mol
LogP6.05
Rot. Bonds10

About (2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane

(2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane (PubChem CID 118243196) has the molecular formula C19H33IO2 and a molecular weight of 420.38 g/mol. Its IUPAC name is (2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane.

Molecular Properties

Compound Name(2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane
PubChem CID118243196
Molecular FormulaC19H33IO2
Molecular Weight420.38 g/mol
Exact Mass420.15
IUPAC Name(2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane
SMILESCCCC/C(C)=C/[C@H]1OC(OC)CC1CC/C(C)=C/CCI
InChIInChI=1S/C19H33IO2/c1-5-6-8-16(3)13-18-17(14-19(21-4)22-18)11-10-15(2)9-7-12-20/h9,13,17-19H,5-8,10-12,14H2,1-4H3/b15-9+,16-13+/t17?,18-,19?/m1/s1
InChIKeyZKJVJYRPAVZACM-BTBRYOQNSA-N
XLogP6.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane?
The IUPAC name of (2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane (CID 118243196) is (2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane.
What is the SMILES notation for (2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane?
The canonical SMILES for (2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane is CCCC/C(C)=C/[C@H]1OC(OC)CC1CC/C(C)=C/CCI.
What is the InChIKey of (2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane?
The InChIKey is ZKJVJYRPAVZACM-BTBRYOQNSA-N. The full InChI is InChI=1S/C19H33IO2/c1-5-6-8-16(3)13-18-17(14-19(21-4)22-18)11-10-15(2)9-7-12-20/h9,13,17-19H,5-8,10-12,14H2,1-4H3/b15-9+,16-13+/t17?,18-,19?/m1/s1.
What are the key properties of (2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane?
(2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane has a molecular weight of 420.38 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(E)-6-iodo-3-methylhex-3-enyl]-5-methoxy-2-[(E)-2-methylhex-1-enyl]oxolane is sourced from PubChem (CID 118243196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).