(2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione

C15H18O5 — CID 138965415

IUPAC(2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione
SMILESCC1=C[C@@]2(C[C@H](C)[C@H]3CC=C(CO)C(=O)[C@@H]3O2)OC1=O
InChIInChI=1S/C15H18O5/c1-8-5-15(6-9(2)14(18)20-15)19-13-11(8)4-3-10(7-16)12(13)17/h3,6,8,11,13,16H,4-5,7H2,1-2H3/t8-,11+,13+,15+/m0/s1
InChIKeyBOCXJLWBKAIFTP-DGFVYPATSA-N
MW278.30 g/mol
LogP1.12
Rot. Bonds1

About (2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione

(2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione (PubChem CID 138965415) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione.

Molecular Properties

Compound Name(2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione
PubChem CID138965415
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione
SMILESCC1=C[C@@]2(C[C@H](C)[C@H]3CC=C(CO)C(=O)[C@@H]3O2)OC1=O
InChIInChI=1S/C15H18O5/c1-8-5-15(6-9(2)14(18)20-15)19-13-11(8)4-3-10(7-16)12(13)17/h3,6,8,11,13,16H,4-5,7H2,1-2H3/t8-,11+,13+,15+/m0/s1
InChIKeyBOCXJLWBKAIFTP-DGFVYPATSA-N
XLogP1.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione?
The IUPAC name of (2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione (CID 138965415) is (2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione.
What is the SMILES notation for (2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione?
The canonical SMILES for (2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione is CC1=C[C@@]2(C[C@H](C)[C@H]3CC=C(CO)C(=O)[C@@H]3O2)OC1=O.
What is the InChIKey of (2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione?
The InChIKey is BOCXJLWBKAIFTP-DGFVYPATSA-N. The full InChI is InChI=1S/C15H18O5/c1-8-5-15(6-9(2)14(18)20-15)19-13-11(8)4-3-10(7-16)12(13)17/h3,6,8,11,13,16H,4-5,7H2,1-2H3/t8-,11+,13+,15+/m0/s1.
What are the key properties of (2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione?
(2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione has a molecular weight of 278.30 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aR,8aR)-7-(hydroxymethyl)-3',4-dimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione is sourced from PubChem (CID 138965415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).