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

C15H24O5 — CID 139210702

IUPAC(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enal
SMILESCOCO[C@@H](C/C=C/C=O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C15H24O5/c1-17-12-18-13(7-3-6-10-16)14-11-19-15(20-14)8-4-2-5-9-15/h3,6,10,13-14H,2,4-5,7-9,11-12H2,1H3/b6-3+/t13-,14+/m0/s1
InChIKeyBVVYLYGRTYFRHI-DZYGNGBISA-N
MW284.35 g/mol
LogP2.20
Rot. Bonds7

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

(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enal (PubChem CID 139210702) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enal.

Molecular Properties

Compound Name(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enal
PubChem CID139210702
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enal
SMILESCOCO[C@@H](C/C=C/C=O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C15H24O5/c1-17-12-18-13(7-3-6-10-16)14-11-19-15(20-14)8-4-2-5-9-15/h3,6,10,13-14H,2,4-5,7-9,11-12H2,1H3/b6-3+/t13-,14+/m0/s1
InChIKeyBVVYLYGRTYFRHI-DZYGNGBISA-N
XLogP2.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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-enal?
The IUPAC name of (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enal (CID 139210702) is (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enal.
What is the SMILES notation for (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enal?
The canonical SMILES for (E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enal is COCO[C@@H](C/C=C/C=O)[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-enal?
The InChIKey is BVVYLYGRTYFRHI-DZYGNGBISA-N. The full InChI is InChI=1S/C15H24O5/c1-17-12-18-13(7-3-6-10-16)14-11-19-15(20-14)8-4-2-5-9-15/h3,6,10,13-14H,2,4-5,7-9,11-12H2,1H3/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-enal?
(E,5S)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-5-(methoxymethoxy)pent-2-enal has a molecular weight of 284.35 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 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-enal is sourced from PubChem (CID 139210702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).