methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate

C21H26O7 — CID 16664761

IUPACmethyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate
SMILESCOC(=O)C1=C2C=C(C(C)C)C(=O)OC2(O)[C@H]2OC(=O)[C@@]13CCCC(C)(C)[C@H]23
InChIInChI=1S/C21H26O7/c1-10(2)11-9-12-13(17(23)26-5)20-8-6-7-19(3,4)14(20)15(27-18(20)24)21(12,25)28-16(11)22/h9-10,14-15,25H,6-8H2,1-5H3/t14-,15-,20-,21?/m0/s1
InChIKeyHPQVFSHVHNEXDT-ICSQLKGISA-N
MW390.43 g/mol
LogP2.04
Rot. Bonds2

About methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate

methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate (PubChem CID 16664761) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate
PubChem CID16664761
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Namemethyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate
SMILESCOC(=O)C1=C2C=C(C(C)C)C(=O)OC2(O)[C@H]2OC(=O)[C@@]13CCCC(C)(C)[C@H]23
InChIInChI=1S/C21H26O7/c1-10(2)11-9-12-13(17(23)26-5)20-8-6-7-19(3,4)14(20)15(27-18(20)24)21(12,25)28-16(11)22/h9-10,14-15,25H,6-8H2,1-5H3/t14-,15-,20-,21?/m0/s1
InChIKeyHPQVFSHVHNEXDT-ICSQLKGISA-N
XLogP2.04
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate with MolForge

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Related Compounds

(1R,6S,7S)-9-[(Z)-2-methoxycarbonyl-3-methylbut-1-enyl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,6]dodec-9-ene-10-carboxylic acid
CID 102586055
(1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione
CID 50908727
(1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione
CID 163035308
(8R,9S,10S)-8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 172653390
(1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione
CID 100916938
methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
CID 585506
methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
CID 102294596
(1R,8S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 6324890
methyl (1R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 163058690
methyl 5-[1-[(2,2-dimethylcyclopentyl)amino]ethyl]furan-2-carboxylate
CID 103256680
[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate
CID 16739250
(1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one
CID 135037639

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate?
The IUPAC name of methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate (CID 16664761) is methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate.
What is the SMILES notation for methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate?
The canonical SMILES for methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate is COC(=O)C1=C2C=C(C(C)C)C(=O)OC2(O)[C@H]2OC(=O)[C@@]13CCCC(C)(C)[C@H]23.
What is the InChIKey of methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate?
The InChIKey is HPQVFSHVHNEXDT-ICSQLKGISA-N. The full InChI is InChI=1S/C21H26O7/c1-10(2)11-9-12-13(17(23)26-5)20-8-6-7-19(3,4)14(20)15(27-18(20)24)21(12,25)28-16(11)22/h9-10,14-15,25H,6-8H2,1-5H3/t14-,15-,20-,21?/m0/s1.
What are the key properties of methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate?
methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate has a molecular weight of 390.43 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate is sourced from PubChem (CID 16664761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).