(1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol

C15H20O4 — CID 139589556

IUPAC(1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol
SMILESCc1cc2c(cc1O)[C@]1(C[C@@H](O)CC1(C)C)[C@H](O)O2
InChIInChI=1S/C15H20O4/c1-8-4-12-10(5-11(8)17)15(13(18)19-12)7-9(16)6-14(15,2)3/h4-5,9,13,16-18H,6-7H2,1-3H3/t9-,13+,15+/m0/s1
InChIKeyFESPSVXLEDWZFN-JBCWJZNQSA-N
MW264.32 g/mol
LogP1.83
Rot. Bonds

About (1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol

(1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol (PubChem CID 139589556) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol.

Molecular Properties

Compound Name(1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol
PubChem CID139589556
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol
SMILESCc1cc2c(cc1O)[C@]1(C[C@@H](O)CC1(C)C)[C@H](O)O2
InChIInChI=1S/C15H20O4/c1-8-4-12-10(5-11(8)17)15(13(18)19-12)7-9(16)6-14(15,2)3/h4-5,9,13,16-18H,6-7H2,1-3H3/t9-,13+,15+/m0/s1
InChIKeyFESPSVXLEDWZFN-JBCWJZNQSA-N
XLogP1.83
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol with MolForge

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Related Compounds

(2-Hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate
CID 536079
Enokipodin C
CID 11043646
Enokipodin A
CID 10800580
6-Propyl-2,3-dihydro-1-benzofuran-5-ol
CID 5324657
6-t-Butyl-5-hydroxy-2,3-dihydrobenzofuran
CID 14143240
6-Prop-2-enyl-2,3-dihydro-1-benzofuran-5-ol
CID 14484886
6-[3-[3-(2-Hydroxyethyl)phenoxy]propyl]-2,3-dihydro-1-benzofuran-5-ol
CID 14484910
6-Propan-2-yl-2,3-dihydro-1-benzofuran-5-ol
CID 14484946
2,3-Dihydro-4-methyl-6-propyl-5-benzofuranol
CID 14484953
4-Tert-butyl-2,3-dihydro-5-benzofuranol
CID 14484957
4-Tert-butyl-6-propyl-2,3-dihydro-1-benzofuran-5-ol
CID 14484959
Zataroside B
CID 14589106

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol?
The IUPAC name of (1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol (CID 139589556) is (1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol.
What is the SMILES notation for (1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol?
The canonical SMILES for (1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol is Cc1cc2c(cc1O)[C@]1(C[C@@H](O)CC1(C)C)[C@H](O)O2.
What is the InChIKey of (1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol?
The InChIKey is FESPSVXLEDWZFN-JBCWJZNQSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-12-10(5-11(8)17)15(13(18)19-12)7-9(16)6-14(15,2)3/h4-5,9,13,16-18H,6-7H2,1-3H3/t9-,13+,15+/m0/s1.
What are the key properties of (1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol?
(1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol has a molecular weight of 264.32 g/mol, XLogP of 1.83, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,3R)-4',4',6-trimethylspiro[2H-1-benzofuran-3,3'-cyclopentane]-1',2,5-triol is sourced from PubChem (CID 139589556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).