(3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol

C12H20O6 — CID 70617812

IUPAC(3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol
SMILESCC(C)=C1OC(O)(C(O)=C(C)C)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H20O6/c1-5(2)9-7(13)8(14)11(16)12(17,18-9)10(15)6(3)4/h7-8,11,13-17H,1-4H3/t7-,8+,11-,12?/m0/s1
InChIKeyPBAMFNQWZUAUQG-ZWXQOBOSSA-N
MW260.29 g/mol
LogP-0.07
Rot. Bonds1

About (3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol

(3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol (PubChem CID 70617812) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol
PubChem CID70617812
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol
SMILESCC(C)=C1OC(O)(C(O)=C(C)C)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H20O6/c1-5(2)9-7(13)8(14)11(16)12(17,18-9)10(15)6(3)4/h7-8,11,13-17H,1-4H3/t7-,8+,11-,12?/m0/s1
InChIKeyPBAMFNQWZUAUQG-ZWXQOBOSSA-N
XLogP-0.07
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol?
The IUPAC name of (3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol (CID 70617812) is (3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol.
What is the SMILES notation for (3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol?
The canonical SMILES for (3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol is CC(C)=C1OC(O)(C(O)=C(C)C)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol?
The InChIKey is PBAMFNQWZUAUQG-ZWXQOBOSSA-N. The full InChI is InChI=1S/C12H20O6/c1-5(2)9-7(13)8(14)11(16)12(17,18-9)10(15)6(3)4/h7-8,11,13-17H,1-4H3/t7-,8+,11-,12?/m0/s1.
What are the key properties of (3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol?
(3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol has a molecular weight of 260.29 g/mol, XLogP of -0.07, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-(1-hydroxy-2-methylprop-1-enyl)-6-propan-2-ylideneoxane-2,3,4,5-tetrol is sourced from PubChem (CID 70617812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).