propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate

C25H28O8 — CID 89424547

IUPACpropan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOc1c(OC(O)O)ccc(-c2cccc3c2CCC3=O)c1OCC1(C(=O)OC(C)C)CC1
InChIInChI=1S/C25H28O8/c1-14(2)32-23(27)25(11-12-25)13-31-21-18(8-10-20(22(21)30-3)33-24(28)29)15-5-4-6-17-16(15)7-9-19(17)26/h4-6,8,10,14,24,28-29H,7,9,11-13H2,1-3H3
InChIKeySOCXKRRDAZCCGW-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.25
Rot. Bonds9

About propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate

propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 89424547) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
PubChem CID89424547
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Namepropan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOc1c(OC(O)O)ccc(-c2cccc3c2CCC3=O)c1OCC1(C(=O)OC(C)C)CC1
InChIInChI=1S/C25H28O8/c1-14(2)32-23(27)25(11-12-25)13-31-21-18(8-10-20(22(21)30-3)33-24(28)29)15-5-4-6-17-16(15)7-9-19(17)26/h4-6,8,10,14,24,28-29H,7,9,11-13H2,1-3H3
InChIKeySOCXKRRDAZCCGW-UHFFFAOYSA-N
XLogP3.25
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate (CID 89424547) is propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate is COc1c(OC(O)O)ccc(-c2cccc3c2CCC3=O)c1OCC1(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is SOCXKRRDAZCCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O8/c1-14(2)32-23(27)25(11-12-25)13-31-21-18(8-10-20(22(21)30-3)33-24(28)29)15-5-4-6-17-16(15)7-9-19(17)26/h4-6,8,10,14,24,28-29H,7,9,11-13H2,1-3H3.
What are the key properties of propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 456.49 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 89424547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).