bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol

C33H40O13 — CID 139074003

IUPACbis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol
SMILESCO.COc1c2c(cc3oc(CO)cc(=O)c13)O[C@@H](C(C)(C)O)C2.COc1c2c(cc3oc(CO)cc(=O)c13)O[C@@H](C(C)(C)O)C2
InChIInChI=1S/2C16H18O6.CH4O/c2*1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12;1-2/h2*4,6,13,17,19H,5,7H2,1-3H3;2H,1H3/t2*13-;/m11./s1
InChIKeyBRPWDAIMPTYBSC-WFEKIRLUSA-N
MW644.67 g/mol
LogP2.35
Rot. Bonds6

About bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol

bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol (PubChem CID 139074003) has the molecular formula C33H40O13 and a molecular weight of 644.67 g/mol. Its IUPAC name is bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol.

Molecular Properties

Compound Namebis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol
PubChem CID139074003
Molecular FormulaC33H40O13
Molecular Weight644.67 g/mol
Exact Mass644.25
IUPAC Namebis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol
SMILESCO.COc1c2c(cc3oc(CO)cc(=O)c13)O[C@@H](C(C)(C)O)C2.COc1c2c(cc3oc(CO)cc(=O)c13)O[C@@H](C(C)(C)O)C2
InChIInChI=1S/2C16H18O6.CH4O/c2*1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12;1-2/h2*4,6,13,17,19H,5,7H2,1-3H3;2H,1H3/t2*13-;/m11./s1
InChIKeyBRPWDAIMPTYBSC-WFEKIRLUSA-N
XLogP2.35
TPSA198.49 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.67
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol?
The IUPAC name of bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol (CID 139074003) is bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol.
What is the SMILES notation for bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol?
The canonical SMILES for bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol is CO.COc1c2c(cc3oc(CO)cc(=O)c13)O[C@@H](C(C)(C)O)C2.COc1c2c(cc3oc(CO)cc(=O)c13)O[C@@H](C(C)(C)O)C2.
What is the InChIKey of bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol?
The InChIKey is BRPWDAIMPTYBSC-WFEKIRLUSA-N. The full InChI is InChI=1S/2C16H18O6.CH4O/c2*1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12;1-2/h2*4,6,13,17,19H,5,7H2,1-3H3;2H,1H3/t2*13-;/m11./s1.
What are the key properties of bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol?
bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol has a molecular weight of 644.67 g/mol, XLogP of 2.35, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one);methanol is sourced from PubChem (CID 139074003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).