(2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane

C16H28O4 — CID 10039543

IUPAC(2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane
SMILESC=CCO[C@H]1CCCCO[C@@H]1CCC1COC(C)(C)O1
InChIInChI=1S/C16H28O4/c1-4-10-17-14-7-5-6-11-18-15(14)9-8-13-12-19-16(2,3)20-13/h4,13-15H,1,5-12H2,2-3H3/t13?,14-,15+/m0/s1
InChIKeyZRVPXOQVBVYQLV-NOYMGPGASA-N
MW284.40 g/mol
LogP3.06
Rot. Bonds6

About (2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane

(2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane (PubChem CID 10039543) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane.

Molecular Properties

Compound Name(2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane
PubChem CID10039543
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane
SMILESC=CCO[C@H]1CCCCO[C@@H]1CCC1COC(C)(C)O1
InChIInChI=1S/C16H28O4/c1-4-10-17-14-7-5-6-11-18-15(14)9-8-13-12-19-16(2,3)20-13/h4,13-15H,1,5-12H2,2-3H3/t13?,14-,15+/m0/s1
InChIKeyZRVPXOQVBVYQLV-NOYMGPGASA-N
XLogP3.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane?
The IUPAC name of (2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane (CID 10039543) is (2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane.
What is the SMILES notation for (2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane?
The canonical SMILES for (2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane is C=CCO[C@H]1CCCCO[C@@H]1CCC1COC(C)(C)O1.
What is the InChIKey of (2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane?
The InChIKey is ZRVPXOQVBVYQLV-NOYMGPGASA-N. The full InChI is InChI=1S/C16H28O4/c1-4-10-17-14-7-5-6-11-18-15(14)9-8-13-12-19-16(2,3)20-13/h4,13-15H,1,5-12H2,2-3H3/t13?,14-,15+/m0/s1.
What are the key properties of (2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane?
(2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane has a molecular weight of 284.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-prop-2-enoxyoxepane is sourced from PubChem (CID 10039543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).