(4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane

C16H29IO3 — CID 58304834

IUPAC(4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCO[C@H](/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCI)C(C)C
InChIInChI=1S/C16H29IO3/c1-11(2)13(18-6)8-7-12(3)15-14(9-10-17)19-16(4,5)20-15/h7-8,11-15H,9-10H2,1-6H3/b8-7-/t12?,13-,14+,15-/m1/s1
InChIKeyAVRAYRMFUONZNR-BHJQGOKGSA-N
MW396.31 g/mol
LogP4.19
Rot. Bonds7

About (4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane

(4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 58304834) has the molecular formula C16H29IO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is (4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID58304834
Molecular FormulaC16H29IO3
Molecular Weight396.31 g/mol
Exact Mass396.12
IUPAC Name(4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCO[C@H](/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCI)C(C)C
InChIInChI=1S/C16H29IO3/c1-11(2)13(18-6)8-7-12(3)15-14(9-10-17)19-16(4,5)20-15/h7-8,11-15H,9-10H2,1-6H3/b8-7-/t12?,13-,14+,15-/m1/s1
InChIKeyAVRAYRMFUONZNR-BHJQGOKGSA-N
XLogP4.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane (CID 58304834) is (4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane is CO[C@H](/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CCI)C(C)C.
What is the InChIKey of (4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is AVRAYRMFUONZNR-BHJQGOKGSA-N. The full InChI is InChI=1S/C16H29IO3/c1-11(2)13(18-6)8-7-12(3)15-14(9-10-17)19-16(4,5)20-15/h7-8,11-15H,9-10H2,1-6H3/b8-7-/t12?,13-,14+,15-/m1/s1.
What are the key properties of (4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane?
(4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 396.31 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(2-iodoethyl)-5-[(Z,5S)-5-methoxy-6-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 58304834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).