(3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol

C12H22O7 — CID 173254055

IUPAC(3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol
SMILESCCCCCC=C(O)[C@@H](O)[C@H]1OC(O)(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H22O7/c1-2-3-4-5-6-7(13)8(14)10-9(15)11(16)12(17,18)19-10/h6,8-11,13-18H,2-5H2,1H3/t8-,9+,10-,11+/m1/s1
InChIKeyHHZLSSFXXIJXSH-YTWAJWBKSA-N
MW278.30 g/mol
LogP-0.87
Rot. Bonds6

About (3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol

(3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol (PubChem CID 173254055) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol.

Molecular Properties

Compound Name(3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol
PubChem CID173254055
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name(3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol
SMILESCCCCCC=C(O)[C@@H](O)[C@H]1OC(O)(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H22O7/c1-2-3-4-5-6-7(13)8(14)10-9(15)11(16)12(17,18)19-10/h6,8-11,13-18H,2-5H2,1H3/t8-,9+,10-,11+/m1/s1
InChIKeyHHZLSSFXXIJXSH-YTWAJWBKSA-N
XLogP-0.87
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2R,3R,4R,5S)-5-hexyl-3,4,5-trihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 54261459
8-fluorotetradec-8-en-7-ol
CID 173237249
undec-1-ene-1,1-diol
CID 87556705
[(Z)-1-fluoronon-1-enyl]cyclopropane
CID 44549689
3-propyldodec-3-en-2-ol
CID 71375191
2-methylhenicos-2-ene;dihydrobromide
CID 175068359
2-(2-hydroxypropyl)hept-2-enoic acid
CID 87793618
(Z)-2-trimethylsilylnon-2-enoic acid
CID 10988027
(E)-3-phenylselanylnon-3-en-2-ol
CID 177482201
1-sulfanyltetradec-1-en-1-ol
CID 175360116
(E)-1-chloro-1-fluorohept-1-ene
CID 173273597
2,3,4-trimethyldec-4-ene
CID 123648620

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol?
The IUPAC name of (3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol (CID 173254055) is (3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol.
What is the SMILES notation for (3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol?
The canonical SMILES for (3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol is CCCCCC=C(O)[C@@H](O)[C@H]1OC(O)(O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol?
The InChIKey is HHZLSSFXXIJXSH-YTWAJWBKSA-N. The full InChI is InChI=1S/C12H22O7/c1-2-3-4-5-6-7(13)8(14)10-9(15)11(16)12(17,18)19-10/h6,8-11,13-18H,2-5H2,1H3/t8-,9+,10-,11+/m1/s1.
What are the key properties of (3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol?
(3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol has a molecular weight of 278.30 g/mol, XLogP of -0.87, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-[(1S)-1,2-dihydroxyoct-2-enyl]oxolane-2,2,3,4-tetrol is sourced from PubChem (CID 173254055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).