(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane

C14H24O5 — CID 163409540

IUPAC(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane
SMILESC#CCCCO[C@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C14H24O5/c1-6-7-8-9-18-14-13(17-5)12(16-4)11(15-3)10(2)19-14/h1,10-14H,7-9H2,2-5H3/t10-,11-,12+,13+,14-/m0/s1
InChIKeyRFQSOCRUVSNIGW-QNSTZXKLSA-N
MW272.34 g/mol
LogP1.21
Rot. Bonds7

About (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane

(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane (PubChem CID 163409540) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane
PubChem CID163409540
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane
SMILESC#CCCCO[C@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C14H24O5/c1-6-7-8-9-18-14-13(17-5)12(16-4)11(15-3)10(2)19-14/h1,10-14H,7-9H2,2-5H3/t10-,11-,12+,13+,14-/m0/s1
InChIKeyRFQSOCRUVSNIGW-QNSTZXKLSA-N
XLogP1.21
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S,6R)-2,3,4,5-tetramethoxy-6-(methoxymethyl)tetrahydro-2H-pyran
CID 12900878
alpha-D-Galactopyranoside, methyl 2,3,4,6-tetra-O-methyl-
CID 12900879
methyl 2,3,4,6-tetra-O-methyl-alpha-D-glucopyranoside
CID 95143
Methyl 2,3,4,6-tetra-O-methyl-alpha-D-mannopyranoside
CID 102374
but-3-yn-1-yl beta-D-glucoside
CID 118797968
Glucopyranoside, methyl tetra-O-methyl-, beta-D-
CID 10911926
3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside
CID 131752499
Propargyl alpha-L-fucopyranoside
CID 102181615
(2R,3R,4S,5S,6R)-2-hex-5-ynoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166626998
(2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10892676
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-1-hydroxytrideca-5,7,9,11-tetrayn-2-yl]oxyoxane-3,4,5-triol
CID 54671425
Fuscuyne
CID 146682861

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane?
The IUPAC name of (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane (CID 163409540) is (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane.
What is the SMILES notation for (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane?
The canonical SMILES for (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane is C#CCCCO[C@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC.
What is the InChIKey of (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane?
The InChIKey is RFQSOCRUVSNIGW-QNSTZXKLSA-N. The full InChI is InChI=1S/C14H24O5/c1-6-7-8-9-18-14-13(17-5)12(16-4)11(15-3)10(2)19-14/h1,10-14H,7-9H2,2-5H3/t10-,11-,12+,13+,14-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane?
(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane has a molecular weight of 272.34 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-pent-4-ynoxyoxane is sourced from PubChem (CID 163409540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).