ethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate

C18H30O5 — CID 23643801

IUPACethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate
SMILESC=C[C@@H](CC(C)(O)CC(=O)OCC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C18H30O5/c1-4-14(11-17(3,20)12-16(19)21-5-2)15-13-22-18(23-15)9-7-6-8-10-18/h4,14-15,20H,1,5-13H2,2-3H3/t14-,15+,17?/m0/s1
InChIKeyQVKGCGAUJRFMCK-BTPDTDQASA-N
MW326.43 g/mol
LogP2.96
Rot. Bonds7

About ethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate

ethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate (PubChem CID 23643801) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is ethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate.

Molecular Properties

Compound Nameethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate
PubChem CID23643801
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Nameethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate
SMILESC=C[C@@H](CC(C)(O)CC(=O)OCC)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C18H30O5/c1-4-14(11-17(3,20)12-16(19)21-5-2)15-13-22-18(23-15)9-7-6-8-10-18/h4,14-15,20H,1,5-13H2,2-3H3/t14-,15+,17?/m0/s1
InChIKeyQVKGCGAUJRFMCK-BTPDTDQASA-N
XLogP2.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate?
The IUPAC name of ethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate (CID 23643801) is ethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate.
What is the SMILES notation for ethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate?
The canonical SMILES for ethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate is C=C[C@@H](CC(C)(O)CC(=O)OCC)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of ethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate?
The InChIKey is QVKGCGAUJRFMCK-BTPDTDQASA-N. The full InChI is InChI=1S/C18H30O5/c1-4-14(11-17(3,20)12-16(19)21-5-2)15-13-22-18(23-15)9-7-6-8-10-18/h4,14-15,20H,1,5-13H2,2-3H3/t14-,15+,17?/m0/s1.
What are the key properties of ethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate?
ethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate has a molecular weight of 326.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-3-methylhept-6-enoate is sourced from PubChem (CID 23643801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).