(3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol

C15H18O4 — CID 135066887

IUPAC(3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol
SMILESCC(C)=C1C[C@H](c2ccc3c(c2)OCO3)OC[C@H]1O
InChIInChI=1S/C15H18O4/c1-9(2)11-6-14(17-7-12(11)16)10-3-4-13-15(5-10)19-8-18-13/h3-5,12,14,16H,6-8H2,1-2H3/t12-,14-/m1/s1
InChIKeyMGAFPGUBHJGEOO-TZMCWYRMSA-N
MW262.31 g/mol
LogP2.57
Rot. Bonds1

About (3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol

(3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol (PubChem CID 135066887) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol.

Molecular Properties

Compound Name(3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol
PubChem CID135066887
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol
SMILESCC(C)=C1C[C@H](c2ccc3c(c2)OCO3)OC[C@H]1O
InChIInChI=1S/C15H18O4/c1-9(2)11-6-14(17-7-12(11)16)10-3-4-13-15(5-10)19-8-18-13/h3-5,12,14,16H,6-8H2,1-2H3/t12-,14-/m1/s1
InChIKeyMGAFPGUBHJGEOO-TZMCWYRMSA-N
XLogP2.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol
CID 10988689
5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471
2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 72766058
(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 11277233
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 57131096
5-(1,3-benzodioxol-5-yl)-3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dihydro-1,2-oxazole
CID 10449716
(4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol
CID 104951434
(3R,3aR,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol
CID 53321864
(3S,3aS,4R,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol
CID 162932623
(3R,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3,3a-diol
CID 162910976
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylmorpholine
CID 43174749

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol?
The IUPAC name of (3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol (CID 135066887) is (3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol.
What is the SMILES notation for (3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol?
The canonical SMILES for (3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol is CC(C)=C1C[C@H](c2ccc3c(c2)OCO3)OC[C@H]1O.
What is the InChIKey of (3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol?
The InChIKey is MGAFPGUBHJGEOO-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H18O4/c1-9(2)11-6-14(17-7-12(11)16)10-3-4-13-15(5-10)19-8-18-13/h3-5,12,14,16H,6-8H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol?
(3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol has a molecular weight of 262.31 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(1,3-benzodioxol-5-yl)-4-propan-2-ylideneoxan-3-ol is sourced from PubChem (CID 135066887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).