(3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one

C14H24O5 — CID 25208332

IUPAC(3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one
SMILESCOCO[C@H]1C[C@@H](C[C@H](O)[C@@H]2C[C@H]2C)OC(=O)[C@@H]1C
InChIInChI=1S/C14H24O5/c1-8-4-11(8)12(15)5-10-6-13(18-7-17-3)9(2)14(16)19-10/h8-13,15H,4-7H2,1-3H3/t8-,9-,10-,11-,12+,13+/m1/s1
InChIKeyRBDNBKHDZYCQHG-PTEOKISQSA-N
MW272.34 g/mol
LogP1.33
Rot. Bonds6

About (3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one

(3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one (PubChem CID 25208332) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one.

Molecular Properties

Compound Name(3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one
PubChem CID25208332
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one
SMILESCOCO[C@H]1C[C@@H](C[C@H](O)[C@@H]2C[C@H]2C)OC(=O)[C@@H]1C
InChIInChI=1S/C14H24O5/c1-8-4-11(8)12(15)5-10-6-13(18-7-17-3)9(2)14(16)19-10/h8-13,15H,4-7H2,1-3H3/t8-,9-,10-,11-,12+,13+/m1/s1
InChIKeyRBDNBKHDZYCQHG-PTEOKISQSA-N
XLogP1.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one?
The IUPAC name of (3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one (CID 25208332) is (3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one.
What is the SMILES notation for (3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one?
The canonical SMILES for (3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one is COCO[C@H]1C[C@@H](C[C@H](O)[C@@H]2C[C@H]2C)OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one?
The InChIKey is RBDNBKHDZYCQHG-PTEOKISQSA-N. The full InChI is InChI=1S/C14H24O5/c1-8-4-11(8)12(15)5-10-6-13(18-7-17-3)9(2)14(16)19-10/h8-13,15H,4-7H2,1-3H3/t8-,9-,10-,11-,12+,13+/m1/s1.
What are the key properties of (3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one?
(3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one has a molecular weight of 272.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-6-[(2S)-2-hydroxy-2-[(1R,2R)-2-methylcyclopropyl]ethyl]-4-(methoxymethoxy)-3-methyloxan-2-one is sourced from PubChem (CID 25208332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).