[(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate

C9H14O3 — CID 10511351

IUPAC[(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](C)O[C@@H]1C
InChIInChI=1S/C9H14O3/c1-6-4-5-9(7(2)11-6)12-8(3)10/h4-7,9H,1-3H3/t6-,7-,9-/m1/s1
InChIKeyVQCNTPVRRXJFKC-ZXFLCMHBSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds1

About [(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate

[(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 10511351) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID10511351
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@@H](C)O[C@@H]1C
InChIInChI=1S/C9H14O3/c1-6-4-5-9(7(2)11-6)12-8(3)10/h4-7,9H,1-3H3/t6-,7-,9-/m1/s1
InChIKeyVQCNTPVRRXJFKC-ZXFLCMHBSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hexenyl acetate, (2E)-
CID 2733294
Parasorbic acid
CID 441575
2-Hexen-1-ol, 1-acetate
CID 17243
Hexenyl acetate, (2Z)-
CID 5363374
6-methyl-5,6-dihydro-2H-pyran-2-one
CID 24869
(2R)-2-[(E)-4-oxopent-2-enyl]-2,3-dihydropyran-6-one
CID 10678930
6-ethyl-5,6-dihydro-2H-pyran-2-one
CID 12213801
2-(Prop-2-enoxymethyl)-2,3-dihydropyran-6-one
CID 12213804
1,5-Undecadien-4-ol, 4-acetate
CID 115849
(E)-2-Hexenyl (Z)-3-hexenoate
CID 56936003
(e)-Pent-3-en-2-yl acetate
CID 10953522
[(E)-hex-4-en-3-yl] acetate
CID 12015313

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 10511351) is [(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate is CC(=O)O[C@@H]1C=C[C@@H](C)O[C@@H]1C.
What is the InChIKey of [(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is VQCNTPVRRXJFKC-ZXFLCMHBSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-4-5-9(7(2)11-6)12-8(3)10/h4-7,9H,1-3H3/t6-,7-,9-/m1/s1.
What are the key properties of [(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate?
[(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-2,6-dimethyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 10511351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).