ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate

C22H34O7 — CID 178184632

IUPACethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C22H34O7/c1-2-25-18(23)10-9-16-20(29-22(27-16)13-7-4-8-14-22)19(24)17-15-26-21(28-17)11-5-3-6-12-21/h9-10,16-17,19-20,24H,2-8,11-15H2,1H3/b10-9+/t16-,17+,19-,20-/m0/s1
InChIKeyXCLYYJHVCWFPQH-JBHKIWPMSA-N
MW410.51 g/mol
LogP2.99
Rot. Bonds5

About ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate

ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate (PubChem CID 178184632) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate
PubChem CID178184632
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Nameethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C22H34O7/c1-2-25-18(23)10-9-16-20(29-22(27-16)13-7-4-8-14-22)19(24)17-15-26-21(28-17)11-5-3-6-12-21/h9-10,16-17,19-20,24H,2-8,11-15H2,1H3/b10-9+/t16-,17+,19-,20-/m0/s1
InChIKeyXCLYYJHVCWFPQH-JBHKIWPMSA-N
XLogP2.99
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Osmundalin
CID 5249536
(2S)-2-[(1R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2H-furan-5-one
CID 10541490
(2R)-2-[(1R)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2H-furan-5-one
CID 10827337
(2R)-2-[(2S)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,3-dihydropyran-6-one
CID 100956118
(2S,3S)-2-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 163018811
(2S,3R)-2-methyl-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 163018812
2-Methyl-6-oxo-3,6-dihydro-2H-pyran-3-yl hexopyranoside
CID 179655
ethyl (E)-3-[(3aR,4S,6S,7S,7aS)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-7-hydroxyspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-yl]prop-2-enoate
CID 146240176
ethyl (E)-3-[(2R,3S)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]oxiran-2-yl]prop-2-enoate
CID 164674991
ethyl (Z)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 5469056
(2R)-2-[(E,3R,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-methylpent-1-enyl]-2,3-dihydropyran-6-one
CID 49788318
(2S,3aR,6'S,7aR)-4'-hydroxy-6'-[(2R)-2-hydroxybutyl]spiro[3a,7a-dihydro-3H-furo[3,2-b]pyran-2,2'-oxane]-5-one
CID 134941644

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate (CID 178184632) is ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1OC2(CCCCC2)O[C@@H]1[C@@H](O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate?
The InChIKey is XCLYYJHVCWFPQH-JBHKIWPMSA-N. The full InChI is InChI=1S/C22H34O7/c1-2-25-18(23)10-9-16-20(29-22(27-16)13-7-4-8-14-22)19(24)17-15-26-21(28-17)11-5-3-6-12-21/h9-10,16-17,19-20,24H,2-8,11-15H2,1H3/b10-9+/t16-,17+,19-,20-/m0/s1.
What are the key properties of ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate?
ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate has a molecular weight of 410.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S,3R)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate is sourced from PubChem (CID 178184632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).