(2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal

C22H30O4 — CID 134961661

IUPAC(2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal
SMILESC#C[C@@]12CC[C@@H](C)[C@@](C)(C(=O)C[C@](C)(C=C)C=O)[C@@H]1C1(CC2)OCCO1
InChIInChI=1S/C22H30O4/c1-6-19(4,15-23)14-17(24)20(5)16(3)8-9-21(7-2)10-11-22(18(20)21)25-12-13-26-22/h2,6,15-16,18H,1,8-14H2,3-5H3/t16-,18+,19+,20+,21+/m1/s1
InChIKeyIWSGAFSWFRXOGC-GVVDHYSOSA-N
MW358.48 g/mol
LogP3.55
Rot. Bonds5

About (2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal

(2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal (PubChem CID 134961661) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal.

Molecular Properties

Compound Name(2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal
PubChem CID134961661
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal
SMILESC#C[C@@]12CC[C@@H](C)[C@@](C)(C(=O)C[C@](C)(C=C)C=O)[C@@H]1C1(CC2)OCCO1
InChIInChI=1S/C22H30O4/c1-6-19(4,15-23)14-17(24)20(5)16(3)8-9-21(7-2)10-11-22(18(20)21)25-12-13-26-22/h2,6,15-16,18H,1,8-14H2,3-5H3/t16-,18+,19+,20+,21+/m1/s1
InChIKeyIWSGAFSWFRXOGC-GVVDHYSOSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal?
The IUPAC name of (2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal (CID 134961661) is (2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal.
What is the SMILES notation for (2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal?
The canonical SMILES for (2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal is C#C[C@@]12CC[C@@H](C)[C@@](C)(C(=O)C[C@](C)(C=C)C=O)[C@@H]1C1(CC2)OCCO1.
What is the InChIKey of (2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal?
The InChIKey is IWSGAFSWFRXOGC-GVVDHYSOSA-N. The full InChI is InChI=1S/C22H30O4/c1-6-19(4,15-23)14-17(24)20(5)16(3)8-9-21(7-2)10-11-22(18(20)21)25-12-13-26-22/h2,6,15-16,18H,1,8-14H2,3-5H3/t16-,18+,19+,20+,21+/m1/s1.
What are the key properties of (2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal?
(2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal has a molecular weight of 358.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(3aR,4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-2-oxoethyl]-2-methylbut-3-enal is sourced from PubChem (CID 134961661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).