(2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol

C25H27NO6 — CID 137123633

IUPAC(2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol
SMILESC=C(C)[C@H]1Cc2c(ccc(C3=NOC4(C)OCc5cc(OC)c(OC)cc5C34C)c2O)O1
InChIInChI=1S/C25H27NO6/c1-13(2)19-10-16-18(31-19)8-7-15(22(16)27)23-24(3)17-11-21(29-6)20(28-5)9-14(17)12-30-25(24,4)32-26-23/h7-9,11,19,27H,1,10,12H2,2-6H3/t19-,24?,25?/m1/s1
InChIKeyDVDCNWCKWDZSPG-PNEAOOGRSA-N
MW437.49 g/mol
LogP4.23
Rot. Bonds4

About (2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol

(2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol (PubChem CID 137123633) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol.

Molecular Properties

Compound Name(2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol
PubChem CID137123633
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol
SMILESC=C(C)[C@H]1Cc2c(ccc(C3=NOC4(C)OCc5cc(OC)c(OC)cc5C34C)c2O)O1
InChIInChI=1S/C25H27NO6/c1-13(2)19-10-16-18(31-19)8-7-15(22(16)27)23-24(3)17-11-21(29-6)20(28-5)9-14(17)12-30-25(24,4)32-26-23/h7-9,11,19,27H,1,10,12H2,2-6H3/t19-,24?,25?/m1/s1
InChIKeyDVDCNWCKWDZSPG-PNEAOOGRSA-N
XLogP4.23
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol?
The IUPAC name of (2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol (CID 137123633) is (2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol.
What is the SMILES notation for (2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol?
The canonical SMILES for (2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol is C=C(C)[C@H]1Cc2c(ccc(C3=NOC4(C)OCc5cc(OC)c(OC)cc5C34C)c2O)O1.
What is the InChIKey of (2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol?
The InChIKey is DVDCNWCKWDZSPG-PNEAOOGRSA-N. The full InChI is InChI=1S/C25H27NO6/c1-13(2)19-10-16-18(31-19)8-7-15(22(16)27)23-24(3)17-11-21(29-6)20(28-5)9-14(17)12-30-25(24,4)32-26-23/h7-9,11,19,27H,1,10,12H2,2-6H3/t19-,24?,25?/m1/s1.
What are the key properties of (2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol?
(2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol has a molecular weight of 437.49 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(7,8-dimethoxy-3a,9b-dimethyl-5H-isochromeno[4,3-d][1,2]oxazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol is sourced from PubChem (CID 137123633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).