[(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate

C21H32O5 — CID 139260757

IUPAC[(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate
SMILESC=CC[C@]1([C@H](C#CCOC(=O)C(C)(C)C)OC)CCCCC12OCCO2
InChIInChI=1S/C21H32O5/c1-6-11-20(12-7-8-13-21(20)25-15-16-26-21)17(23-5)10-9-14-24-18(22)19(2,3)4/h6,17H,1,7-8,11-16H2,2-5H3/t17-,20+/m0/s1
InChIKeyRCBVJKTYFLBPSA-FXAWDEMLSA-N
MW364.48 g/mol
LogP3.47
Rot. Bonds5

About [(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate

[(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate (PubChem CID 139260757) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate
PubChem CID139260757
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate
SMILESC=CC[C@]1([C@H](C#CCOC(=O)C(C)(C)C)OC)CCCCC12OCCO2
InChIInChI=1S/C21H32O5/c1-6-11-20(12-7-8-13-21(20)25-15-16-26-21)17(23-5)10-9-14-24-18(22)19(2,3)4/h6,17H,1,7-8,11-16H2,2-5H3/t17-,20+/m0/s1
InChIKeyRCBVJKTYFLBPSA-FXAWDEMLSA-N
XLogP3.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (6R)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decane-6-carboxylate
CID 178105165

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate (CID 139260757) is [(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate is C=CC[C@]1([C@H](C#CCOC(=O)C(C)(C)C)OC)CCCCC12OCCO2.
What is the InChIKey of [(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate?
The InChIKey is RCBVJKTYFLBPSA-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H32O5/c1-6-11-20(12-7-8-13-21(20)25-15-16-26-21)17(23-5)10-9-14-24-18(22)19(2,3)4/h6,17H,1,7-8,11-16H2,2-5H3/t17-,20+/m0/s1.
What are the key properties of [(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate?
[(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate has a molecular weight of 364.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-methoxy-4-[(6S)-6-prop-2-enyl-1,4-dioxaspiro[4.5]decan-6-yl]but-2-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139260757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).