[(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate

C20H16O10S2 — CID 162974637

IUPAC[(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c3cc12
InChIInChI=1S/C20H16O10S2/c1-20-6-2-3-10-9-28-19(17(10)20)18(21)13-7-11-12(8-14(13)20)16(30-32(25,26)27)5-4-15(11)29-31(22,23)24/h4-5,7-9H,2-3,6H2,1H3,(H,22,23,24)(H,25,26,27)/t20-/m0/s1
InChIKeyMHXLRKPIVSUXMO-FQEVSTJZSA-N
MW480.47 g/mol
LogP2.98
Rot. Bonds4

About [(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate

[(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate (PubChem CID 162974637) has the molecular formula C20H16O10S2 and a molecular weight of 480.47 g/mol. Its IUPAC name is [(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate
PubChem CID162974637
Molecular FormulaC20H16O10S2
Molecular Weight480.47 g/mol
Exact Mass480.02
IUPAC Name[(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c3cc12
InChIInChI=1S/C20H16O10S2/c1-20-6-2-3-10-9-28-19(17(10)20)18(21)13-7-11-12(8-14(13)20)16(30-32(25,26)27)5-4-15(11)29-31(22,23)24/h4-5,7-9H,2-3,6H2,1H3,(H,22,23,24)(H,25,26,27)/t20-/m0/s1
InChIKeyMHXLRKPIVSUXMO-FQEVSTJZSA-N
XLogP2.98
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate with MolForge

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Related Compounds

(1R,5S,8S)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaen-12-one
CID 162917601
(1S)-1-methyl-8-oxo-5-(2-sulfoethylcarbamoyl)-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11-pentaene-4-carboxylic acid
CID 163154470
(1S,8R)-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,12-dione
CID 162842294
(1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,7,9,13(20),15-hexaene-5,6,12-trione
CID 10761566
(1S)-5,8-dimethoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
CID 11100534
(1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
CID 11791995
5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
CID 14215812
(1R)-5-ethoxy-8-[[(1S)-8-ethoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-5-yl]peroxy]-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
CID 44585470
(1S,5S,8R)-5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-12,17-dione
CID 162943331
(8,15-dihydroxy-13-methoxy-1-methyl-12,17-dioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,16(20)-hexaen-5-yl) hydrogen sulfate
CID 75309310
7-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12,17-tetrone
CID 74052407
(1R)-17-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
CID 166446666

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate?
The IUPAC name of [(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate (CID 162974637) is [(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate.
What is the SMILES notation for [(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate?
The canonical SMILES for [(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate is C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(OS(=O)(=O)O)ccc(OS(=O)(=O)O)c3cc12.
What is the InChIKey of [(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate?
The InChIKey is MHXLRKPIVSUXMO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16O10S2/c1-20-6-2-3-10-9-28-19(17(10)20)18(21)13-7-11-12(8-14(13)20)16(30-32(25,26)27)5-4-15(11)29-31(22,23)24/h4-5,7-9H,2-3,6H2,1H3,(H,22,23,24)(H,25,26,27)/t20-/m0/s1.
What are the key properties of [(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate?
[(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate has a molecular weight of 480.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-methyl-12-oxo-5-sulfooxy-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaen-8-yl] hydrogen sulfate is sourced from PubChem (CID 162974637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).