(2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol

C9H14O5 — CID 102181615

IUPAC(2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol
SMILESC#CCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H14O5/c1-3-4-13-9-8(12)7(11)6(10)5(2)14-9/h1,5-12H,4H2,2H3/t5-,6+,7+,8-,9+/m0/s1
InChIKeyBVZDJWONINIPAQ-JTPBWFLFSA-N
MW202.21 g/mol
LogP-1.54
Rot. Bonds2

About (2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol

(2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol (PubChem CID 102181615) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol
PubChem CID102181615
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol
SMILESC#CCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H14O5/c1-3-4-13-9-8(12)7(11)6(10)5(2)14-9/h1,5-12H,4H2,2H3/t5-,6+,7+,8-,9+/m0/s1
InChIKeyBVZDJWONINIPAQ-JTPBWFLFSA-N
XLogP-1.54
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol (CID 102181615) is (2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol is C#CCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol?
The InChIKey is BVZDJWONINIPAQ-JTPBWFLFSA-N. The full InChI is InChI=1S/C9H14O5/c1-3-4-13-9-8(12)7(11)6(10)5(2)14-9/h1,5-12H,4H2,2H3/t5-,6+,7+,8-,9+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol?
(2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol has a molecular weight of 202.21 g/mol, XLogP of -1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6R)-2-methyl-6-prop-2-ynoxyoxane-3,4,5-triol is sourced from PubChem (CID 102181615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).