(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol

C15H26O5 — CID 139210701

IUPAC(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol
SMILESCOCO[C@@H](C/C=C/CO)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C15H26O5/c1-17-12-18-13(7-3-6-10-16)14-11-19-15(20-14)8-4-2-5-9-15/h3,6,13-14,16H,2,4-5,7-12H2,1H3/b6-3+/t13-,14+/m0/s1
InChIKeyJTKBLHRAEHXSOP-DZYGNGBISA-N
MW286.37 g/mol
LogP1.99
Rot. Bonds7

About (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol

(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol (PubChem CID 139210701) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol.

Molecular Properties

Compound Name(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol
PubChem CID139210701
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol
SMILESCOCO[C@@H](C/C=C/CO)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C15H26O5/c1-17-12-18-13(7-3-6-10-16)14-11-19-15(20-14)8-4-2-5-9-15/h3,6,13-14,16H,2,4-5,7-12H2,1H3/b6-3+/t13-,14+/m0/s1
InChIKeyJTKBLHRAEHXSOP-DZYGNGBISA-N
XLogP1.99
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
(E)-5-[(4S,5S)-5-[(E)-5-hydroxypent-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 5467361
(Z)-4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-ol
CID 5469853
Ethanol, 2-(1,4-dioxaspiro[4.5]dec-8-ylidene)-
CID 10976162
(E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 22959671
(E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol
CID 10488185
(3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10630978
(Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol
CID 11821409
(E)-4-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
CID 14609410
(4R,5E,8R,9R,10R)-8,9,10-tris(methoxymethoxy)undeca-1,5-dien-4-ol
CID 53362386
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol
CID 54597808
(E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol
CID 134967770

Frequently Asked Questions

What is the IUPAC name of (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol?
The IUPAC name of (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol (CID 139210701) is (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol.
What is the SMILES notation for (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol?
The canonical SMILES for (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol is COCO[C@@H](C/C=C/CO)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol?
The InChIKey is JTKBLHRAEHXSOP-DZYGNGBISA-N. The full InChI is InChI=1S/C15H26O5/c1-17-12-18-13(7-3-6-10-16)14-11-19-15(20-14)8-4-2-5-9-15/h3,6,13-14,16H,2,4-5,7-12H2,1H3/b6-3+/t13-,14+/m0/s1.
What are the key properties of (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol?
(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol has a molecular weight of 286.37 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-en-1-ol is sourced from PubChem (CID 139210701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).