(1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol

C9H14O4 — CID 40522782

IUPAC(1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol
SMILESC=CCO[C@H]1C[C@H]2CO[C@H](O2)[C@@H]1O
InChIInChI=1S/C9H14O4/c1-2-3-11-7-4-6-5-12-9(13-6)8(7)10/h2,6-10H,1,3-5H2/t6-,7-,8+,9+/m0/s1
InChIKeyXFNSNFVXRMIKOL-RBXMUDONSA-N
MW186.21 g/mol
LogP0.06
Rot. Bonds3

About (1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol

(1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol (PubChem CID 40522782) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol.

Molecular Properties

Compound Name(1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol
PubChem CID40522782
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol
SMILESC=CCO[C@H]1C[C@H]2CO[C@H](O2)[C@@H]1O
InChIInChI=1S/C9H14O4/c1-2-3-11-7-4-6-5-12-9(13-6)8(7)10/h2,6-10H,1,3-5H2/t6-,7-,8+,9+/m0/s1
InChIKeyXFNSNFVXRMIKOL-RBXMUDONSA-N
XLogP0.06
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol with MolForge

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Related Compounds

4-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octane
CID 176657862
2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 176657865
(2S,3R,4S,5R)-3-prop-2-enoxyoxane-2,4,5-triol
CID 67633696
(3S,6R)-3,6-bis(prop-2-enoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 90211695
(3S,3aR,6S,6aR)-6-prop-2-enoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 14307950
(3R,4S,5R)-2-prop-2-enoxyoxane-3,4,5-triol
CID 54319451
(1R,2S,4S,5S)-3,6-bis(prop-2-enoxy)cyclohexane-1,2,4,5-tetrol
CID 10869017
(3R,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 90963078
4-prop-2-enoxy-2-prop-2-ynoxy-6,8-dioxabicyclo[3.2.1]octane
CID 176657858
3,4,5,6-tetrakis(prop-2-enoxy)cyclohexane-1,2-diol
CID 15666729
(1S,2S,3S,4S,5R,6R)-5,6-bis(prop-2-enoxy)cyclohexane-1,2,3,4-tetrol
CID 23248808
(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris(prop-2-enoxy)oxan-3-ol
CID 70631256

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The IUPAC name of (1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol (CID 40522782) is (1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol.
What is the SMILES notation for (1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The canonical SMILES for (1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol is C=CCO[C@H]1C[C@H]2CO[C@H](O2)[C@@H]1O.
What is the InChIKey of (1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The InChIKey is XFNSNFVXRMIKOL-RBXMUDONSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-3-11-7-4-6-5-12-9(13-6)8(7)10/h2,6-10H,1,3-5H2/t6-,7-,8+,9+/m0/s1.
What are the key properties of (1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol?
(1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol has a molecular weight of 186.21 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol is sourced from PubChem (CID 40522782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).