(2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one

C16H26O4 — CID 11277531

IUPAC(2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one
SMILESC/C=C/[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)CC(=O)[C@@H]1C(C)C
InChIInChI=1S/C16H26O4/c1-6-7-12-15(10(2)3)11(17)8-13(19-12)14-9-18-16(4,5)20-14/h6-7,10,12-15H,8-9H2,1-5H3/b7-6+/t12-,13-,14+,15-/m0/s1
InChIKeyVAMPGANHNJKSLJ-MVGBAZTJSA-N
MW282.38 g/mol
LogP2.71
Rot. Bonds3

About (2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one

(2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one (PubChem CID 11277531) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one.

Molecular Properties

Compound Name(2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one
PubChem CID11277531
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one
SMILESC/C=C/[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)CC(=O)[C@@H]1C(C)C
InChIInChI=1S/C16H26O4/c1-6-7-12-15(10(2)3)11(17)8-13(19-12)14-9-18-16(4,5)20-14/h6-7,10,12-15H,8-9H2,1-5H3/b7-6+/t12-,13-,14+,15-/m0/s1
InChIKeyVAMPGANHNJKSLJ-MVGBAZTJSA-N
XLogP2.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.71
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 (2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one?
The IUPAC name of (2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one (CID 11277531) is (2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one.
What is the SMILES notation for (2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one?
The canonical SMILES for (2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one is C/C=C/[C@@H]1O[C@H]([C@H]2COC(C)(C)O2)CC(=O)[C@@H]1C(C)C.
What is the InChIKey of (2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one?
The InChIKey is VAMPGANHNJKSLJ-MVGBAZTJSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-7-12-15(10(2)3)11(17)8-13(19-12)14-9-18-16(4,5)20-14/h6-7,10,12-15H,8-9H2,1-5H3/b7-6+/t12-,13-,14+,15-/m0/s1.
What are the key properties of (2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one?
(2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one has a molecular weight of 282.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one is sourced from PubChem (CID 11277531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).