7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one

C24H25NO7 — CID 129100365

IUPAC7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one
SMILESCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C24H25NO7/c1-13-10-19(26)30-17-11-15(8-9-16(13)17)25-20-21(27)22-18(31-24(20)28-2)12-29-23(32-22)14-6-4-3-5-7-14/h3-11,18,20-25,27H,12H2,1-2H3/t18?,20?,21?,22-,23?,24+/m1/s1
InChIKeyRVMVMVWDRGKSSG-BEDPDEKYSA-N
MW439.46 g/mol
LogP2.73
Rot. Bonds4

About 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one

7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one (PubChem CID 129100365) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one
PubChem CID129100365
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one
SMILESCO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C24H25NO7/c1-13-10-19(26)30-17-11-15(8-9-16(13)17)25-20-21(27)22-18(31-24(20)28-2)12-29-23(32-22)14-6-4-3-5-7-14/h3-11,18,20-25,27H,12H2,1-2H3/t18?,20?,21?,22-,23?,24+/m1/s1
InChIKeyRVMVMVWDRGKSSG-BEDPDEKYSA-N
XLogP2.73
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one with MolForge

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Related Compounds

7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-3-iodochromen-2-one
CID 118450103
7-[(8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)amino]-1H-quinolin-2-one
CID 129100515
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 102419427
N-[(2S,4aR,6R,7R,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]benzamide
CID 124918908
N-[(2S,4aR,6S,7S,8S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]benzamide
CID 39355615
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-8-(methylamino)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 14967172
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246

Frequently Asked Questions

What is the IUPAC name of 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one?
The IUPAC name of 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one (CID 129100365) is 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one?
The canonical SMILES for 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one is CO[C@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1Nc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one?
The InChIKey is RVMVMVWDRGKSSG-BEDPDEKYSA-N. The full InChI is InChI=1S/C24H25NO7/c1-13-10-19(26)30-17-11-15(8-9-16(13)17)25-20-21(27)22-18(31-24(20)28-2)12-29-23(32-22)14-6-4-3-5-7-14/h3-11,18,20-25,27H,12H2,1-2H3/t18?,20?,21?,22-,23?,24+/m1/s1.
What are the key properties of 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one?
7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one has a molecular weight of 439.46 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(6S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-4-methylchromen-2-one is sourced from PubChem (CID 129100365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).