4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one

C23H30NO9P — CID 136648882

IUPAC4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one
SMILESCON=C(C)c1c(O)c2ccc(O[C@@H]3OC4(CCCC4)[C@H](OC)[C@@H](O)C3OP)c(C)c2oc1=O
InChIInChI=1S/C23H30NO9P/c1-11-14(8-7-13-16(25)15(12(2)24-29-4)21(27)31-18(11)13)30-22-19(33-34)17(26)20(28-3)23(32-22)9-5-6-10-23/h7-8,17,19-20,22,25-26H,5-6,9-10,34H2,1-4H3/t17-,19?,20+,22+/m0/s1
InChIKeyPMYOPRNUNAZCHC-XRSKCJJXSA-N
MW495.47 g/mol
LogP2.78
Rot. Bonds6

About 4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one

4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one (PubChem CID 136648882) has the molecular formula C23H30NO9P and a molecular weight of 495.47 g/mol. Its IUPAC name is 4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one
PubChem CID136648882
Molecular FormulaC23H30NO9P
Molecular Weight495.47 g/mol
Exact Mass495.17
IUPAC Name4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one
SMILESCON=C(C)c1c(O)c2ccc(O[C@@H]3OC4(CCCC4)[C@H](OC)[C@@H](O)C3OP)c(C)c2oc1=O
InChIInChI=1S/C23H30NO9P/c1-11-14(8-7-13-16(25)15(12(2)24-29-4)21(27)31-18(11)13)30-22-19(33-34)17(26)20(28-3)23(32-22)9-5-6-10-23/h7-8,17,19-20,22,25-26H,5-6,9-10,34H2,1-4H3/t17-,19?,20+,22+/m0/s1
InChIKeyPMYOPRNUNAZCHC-XRSKCJJXSA-N
XLogP2.78
TPSA129.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one with MolForge

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Related Compounds

3-acetyl-4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-8-methylchromen-2-one;3-acetyl-4-hydroxy-7-[[(9R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-8-methylchromen-2-one;[(7R,8R,9S,10R)-8-hydroxy-7-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-10-methoxy-6-oxaspiro[4.5]decan-9-yl] N-prop-2-ynoxycarbamate;4-hydroxy-7-[(9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl)oxy]-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methylchromen-2-one;O-prop-2-ynylhydroxylamine;tris(tritium monohydride);hydrochloride
CID 172917296
[(2S,3R,4S,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-3-[(E)-N-methoxy-C-methylcarbonimidoyl]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate;[(2S,3R,4S,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-8-methyl-3-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-2-oxochromen-7-yl]oxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 172953766
7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-3-[C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]chromen-2-one
CID 173231610
7-[[(7R,9R,10R)-10-methoxy-9-methyl-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-4,8-dimethylchromen-2-one
CID 59071270
[(2S,3R,4S,5R)-2-ethyl-6-[3-(C-ethyl-N-methoxycarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2-methyloxan-4-yl] N-prop-2-ynoxycarbamate
CID 136623602
[(2S,3S,4S,5R)-2-ethyl-5-hydroxy-6-[4-hydroxy-3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-2-oxochromen-7-yl]oxy-3-methoxyoxan-4-yl] N-prop-2-ynoxycarbamate
CID 136629472
ethyl 4-hydroxy-7-[(2R,3R,4S,5R)-3-hydroxy-5-methoxy-4-(methoxycarbamoyloxy)-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromene-3-carboxylate
CID 54730173
[(3R,4S,5R,6R)-6-[3-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 158387393
3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one
CID 131723121
[(3R,4S,5R,6R)-6-[3-(2-ethoxyacetyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
CID 54726312
[(3R,4R,5R,6S)-6-ethyl-2-[3-(N-ethynoxy-C-methylcarbonimidoyl)-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-4-hydroxy-5-methoxyoxan-3-yl] N-prop-2-ynoxycarbamate
CID 136609264
[(3R,4S,6S)-5-hydroxy-6-(4-hydroxy-3,8-dimethyl-2-oxochromen-7-yl)oxy-2,2,3-trimethyloxan-4-yl] carbamate
CID 159728011

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one?
The IUPAC name of 4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one (CID 136648882) is 4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one.
What is the SMILES notation for 4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one?
The canonical SMILES for 4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one is CON=C(C)c1c(O)c2ccc(O[C@@H]3OC4(CCCC4)[C@H](OC)[C@@H](O)C3OP)c(C)c2oc1=O.
What is the InChIKey of 4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one?
The InChIKey is PMYOPRNUNAZCHC-XRSKCJJXSA-N. The full InChI is InChI=1S/C23H30NO9P/c1-11-14(8-7-13-16(25)15(12(2)24-29-4)21(27)31-18(11)13)30-22-19(33-34)17(26)20(28-3)23(32-22)9-5-6-10-23/h7-8,17,19-20,22,25-26H,5-6,9-10,34H2,1-4H3/t17-,19?,20+,22+/m0/s1.
What are the key properties of 4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one?
4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one has a molecular weight of 495.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[[(7R,9R,10R)-9-hydroxy-10-methoxy-8-phosphanyloxy-6-oxaspiro[4.5]decan-7-yl]oxy]-3-(N-methoxy-C-methylcarbonimidoyl)-8-methylchromen-2-one is sourced from PubChem (CID 136648882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).