(2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one

C15H20O5 — CID 146366363

IUPAC(2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one
SMILESC=C1C[C@@]2(C[C@H](C)[C@H]3CC=C(CO)[C@@H](O)[C@@H]3O2)OC1=O
InChIInChI=1S/C15H20O5/c1-8-5-15(6-9(2)14(18)20-15)19-13-11(8)4-3-10(7-16)12(13)17/h3,8,11-13,16-17H,2,4-7H2,1H3/t8-,11+,12+,13+,15+/m0/s1
InChIKeyWKECUUNGCZXKIV-RPMKOLLGSA-N
MW280.32 g/mol
LogP0.91
Rot. Bonds1

About (2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one

(2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one (PubChem CID 146366363) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one
PubChem CID146366363
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one
SMILESC=C1C[C@@]2(C[C@H](C)[C@H]3CC=C(CO)[C@@H](O)[C@@H]3O2)OC1=O
InChIInChI=1S/C15H20O5/c1-8-5-15(6-9(2)14(18)20-15)19-13-11(8)4-3-10(7-16)12(13)17/h3,8,11-13,16-17H,2,4-7H2,1H3/t8-,11+,12+,13+,15+/m0/s1
InChIKeyWKECUUNGCZXKIV-RPMKOLLGSA-N
XLogP0.91
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one?
The IUPAC name of (2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one (CID 146366363) is (2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one.
What is the SMILES notation for (2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one?
The canonical SMILES for (2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one is C=C1C[C@@]2(C[C@H](C)[C@H]3CC=C(CO)[C@@H](O)[C@@H]3O2)OC1=O.
What is the InChIKey of (2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one?
The InChIKey is WKECUUNGCZXKIV-RPMKOLLGSA-N. The full InChI is InChI=1S/C15H20O5/c1-8-5-15(6-9(2)14(18)20-15)19-13-11(8)4-3-10(7-16)12(13)17/h3,8,11-13,16-17H,2,4-7H2,1H3/t8-,11+,12+,13+,15+/m0/s1.
What are the key properties of (2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one?
(2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one has a molecular weight of 280.32 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aR,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-4-methyl-3'-methylidenespiro[3,4,4a,5,8,8a-hexahydrochromene-2,5'-oxolane]-2'-one is sourced from PubChem (CID 146366363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).