(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol

C16H22O5 — CID 46903507

IUPAC(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol
SMILESCc1ccc2c(c1)CCO[C@]21O[C@H](CCO)C[C@H](O)[C@H]1O
InChIInChI=1S/C16H22O5/c1-10-2-3-13-11(8-10)5-7-20-16(13)15(19)14(18)9-12(21-16)4-6-17/h2-3,8,12,14-15,17-19H,4-7,9H2,1H3/t12-,14+,15-,16+/m1/s1
InChIKeyFVPOCBNLAJIXAW-BVUBDWEXSA-N
MW294.35 g/mol
LogP0.61
Rot. Bonds2

About (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol

(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol (PubChem CID 46903507) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol.

Molecular Properties

Compound Name(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol
PubChem CID46903507
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol
SMILESCc1ccc2c(c1)CCO[C@]21O[C@H](CCO)C[C@H](O)[C@H]1O
InChIInChI=1S/C16H22O5/c1-10-2-3-13-11(8-10)5-7-20-16(13)15(19)14(18)9-12(21-16)4-6-17/h2-3,8,12,14-15,17-19H,4-7,9H2,1H3/t12-,14+,15-,16+/m1/s1
InChIKeyFVPOCBNLAJIXAW-BVUBDWEXSA-N
XLogP0.61
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol?
The IUPAC name of (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol (CID 46903507) is (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol.
What is the SMILES notation for (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol?
The canonical SMILES for (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol is Cc1ccc2c(c1)CCO[C@]21O[C@H](CCO)C[C@H](O)[C@H]1O.
What is the InChIKey of (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol?
The InChIKey is FVPOCBNLAJIXAW-BVUBDWEXSA-N. The full InChI is InChI=1S/C16H22O5/c1-10-2-3-13-11(8-10)5-7-20-16(13)15(19)14(18)9-12(21-16)4-6-17/h2-3,8,12,14-15,17-19H,4-7,9H2,1H3/t12-,14+,15-,16+/m1/s1.
What are the key properties of (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol?
(1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol has a molecular weight of 294.35 g/mol, XLogP of 0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methylspiro[3,4-dihydroisochromene-1,2'-oxane]-3',4'-diol is sourced from PubChem (CID 46903507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).