(3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide

C46H62N2O14 — CID 158822954

IUPAC(3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide
SMILESCC(=O)Nc1cc2ccc(OC3OC(C)(C)C[C@H](C)[C@@H]3C)cc2oc1=O.CC(=O)Nc1cc2ccc(OC3OC[C@H](C)[C@H](C)[C@@H]3C)cc2oc1=O.CC1(C)C[C@@H](O)[C@@H](O)C(O)O1
InChIInChI=1S/C20H25NO5.C19H23NO5.C7H14O4/c1-11-10-20(4,5)26-19(12(11)2)24-15-7-6-14-8-16(21-13(3)22)18(23)25-17(14)9-15;1-10-9-23-19(12(3)11(10)2)24-15-6-5-14-7-16(20-13(4)21)18(22)25-17(14)8-15;1-7(2)3-4(8)5(9)6(10)11-7/h6-9,11-12,19H,10H2,1-5H3,(H,21,22);5-8,10-12,19H,9H2,1-4H3,(H,20,21);4-6,8-10H,3H2,1-2H3/t11-,12-,19?;10-,11-,12-,19?;4-,5-,6?/m001/s1
InChIKeyIWCGARILMDUWLI-KEYDMFBMSA-N
MW867.00 g/mol
LogP6.55
Rot. Bonds6

About (3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide

(3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide (PubChem CID 158822954) has the molecular formula C46H62N2O14 and a molecular weight of 867.00 g/mol. Its IUPAC name is (3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide.

Molecular Properties

Compound Name(3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide
PubChem CID158822954
Molecular FormulaC46H62N2O14
Molecular Weight867.00 g/mol
Exact Mass866.42
IUPAC Name(3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide
SMILESCC(=O)Nc1cc2ccc(OC3OC(C)(C)C[C@H](C)[C@@H]3C)cc2oc1=O.CC(=O)Nc1cc2ccc(OC3OC[C@H](C)[C@H](C)[C@@H]3C)cc2oc1=O.CC1(C)C[C@@H](O)[C@@H](O)C(O)O1
InChIInChI=1S/C20H25NO5.C19H23NO5.C7H14O4/c1-11-10-20(4,5)26-19(12(11)2)24-15-7-6-14-8-16(21-13(3)22)18(23)25-17(14)9-15;1-10-9-23-19(12(3)11(10)2)24-15-6-5-14-7-16(20-13(4)21)18(22)25-17(14)8-15;1-7(2)3-4(8)5(9)6(10)11-7/h6-9,11-12,19H,10H2,1-5H3,(H,21,22);5-8,10-12,19H,9H2,1-4H3,(H,20,21);4-6,8-10H,3H2,1-2H3/t11-,12-,19?;10-,11-,12-,19?;4-,5-,6?/m001/s1
InChIKeyIWCGARILMDUWLI-KEYDMFBMSA-N
XLogP6.55
TPSA225.46 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.00
LogP ≤ 56.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide?
The IUPAC name of (3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide (CID 158822954) is (3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide.
What is the SMILES notation for (3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide?
The canonical SMILES for (3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide is CC(=O)Nc1cc2ccc(OC3OC(C)(C)C[C@H](C)[C@@H]3C)cc2oc1=O.CC(=O)Nc1cc2ccc(OC3OC[C@H](C)[C@H](C)[C@@H]3C)cc2oc1=O.CC1(C)C[C@@H](O)[C@@H](O)C(O)O1.
What is the InChIKey of (3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide?
The InChIKey is IWCGARILMDUWLI-KEYDMFBMSA-N. The full InChI is InChI=1S/C20H25NO5.C19H23NO5.C7H14O4/c1-11-10-20(4,5)26-19(12(11)2)24-15-7-6-14-8-16(21-13(3)22)18(23)25-17(14)9-15;1-10-9-23-19(12(3)11(10)2)24-15-6-5-14-7-16(20-13(4)21)18(22)25-17(14)8-15;1-7(2)3-4(8)5(9)6(10)11-7/h6-9,11-12,19H,10H2,1-5H3,(H,21,22);5-8,10-12,19H,9H2,1-4H3,(H,20,21);4-6,8-10H,3H2,1-2H3/t11-,12-,19?;10-,11-,12-,19?;4-,5-,6?/m001/s1.
What are the key properties of (3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide?
(3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide has a molecular weight of 867.00 g/mol, XLogP of 6.55, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-6,6-dimethyloxane-2,3,4-triol;N-[2-oxo-7-[(3S,4S)-3,4,6,6-tetramethyloxan-2-yl]oxychromen-3-yl]acetamide;N-[2-oxo-7-[(3S,4S,5R)-3,4,5-trimethyloxan-2-yl]oxychromen-3-yl]acetamide is sourced from PubChem (CID 158822954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).