[(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate

C23H29NO7S — CID 58049293

IUPAC[(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate
SMILESC=CCN1CCC[C@]23c4c5ccc(OS(C)(=O)=O)c4OC2C2(CCC3(O)[C@H]1C5)OCCO2
InChIInChI=1S/C23H29NO7S/c1-3-10-24-11-4-7-21-18-15-5-6-16(31-32(2,26)27)19(18)30-20(21)23(28-12-13-29-23)9-8-22(21,25)17(24)14-15/h3,5-6,17,20,25H,1,4,7-14H2,2H3/t17-,20?,21+,22?/m1/s1
InChIKeyFDLZLNCIOBULCF-FOXKFOACSA-N
MW463.55 g/mol
LogP1.50
Rot. Bonds4

About [(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate

[(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate (PubChem CID 58049293) has the molecular formula C23H29NO7S and a molecular weight of 463.55 g/mol. Its IUPAC name is [(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate.

Molecular Properties

Compound Name[(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate
PubChem CID58049293
Molecular FormulaC23H29NO7S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Name[(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate
SMILESC=CCN1CCC[C@]23c4c5ccc(OS(C)(=O)=O)c4OC2C2(CCC3(O)[C@H]1C5)OCCO2
InChIInChI=1S/C23H29NO7S/c1-3-10-24-11-4-7-21-18-15-5-6-16(31-32(2,26)27)19(18)30-20(21)23(28-12-13-29-23)9-8-22(21,25)17(24)14-15/h3,5-6,17,20,25H,1,4,7-14H2,2H3/t17-,20?,21+,22?/m1/s1
InChIKeyFDLZLNCIOBULCF-FOXKFOACSA-N
XLogP1.50
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate with MolForge

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Related Compounds

(4'S,12'bR)-9'-methoxy-3'-(3-methylbut-2-enyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 135158155
(4'R,12'bS)-4'a-hydroxy-3'-prop-2-enylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile
CID 56598958
(4'R,12'bS)-9'-isocyano-3'-prop-2-enylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 58049333
(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 90352740
(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 15969141
(4'R,12'bS)-4'a-hydroxy-3'-(3-methylbut-2-enyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carboxamide
CID 56599095
(4'aS,7'aR)-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 71150009
(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 135314490
(4R,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4'R,12'bS)-3'-(cyclopropylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carboxamide;[(4'R,12'bS)-3'-(cyclopropylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] methanesulfonate;(4'R,12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol;(4'R,12'bS)-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a,9'-diol
CID 161390094
(4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 44600349
[(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate
CID 70505195
(4R,4aS,7aR)-9-methoxyspiro[1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]-4a-ol
CID 139393233

Frequently Asked Questions

What is the IUPAC name of [(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate?
The IUPAC name of [(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate (CID 58049293) is [(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate.
What is the SMILES notation for [(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate?
The canonical SMILES for [(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate is C=CCN1CCC[C@]23c4c5ccc(OS(C)(=O)=O)c4OC2C2(CCC3(O)[C@H]1C5)OCCO2.
What is the InChIKey of [(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate?
The InChIKey is FDLZLNCIOBULCF-FOXKFOACSA-N. The full InChI is InChI=1S/C23H29NO7S/c1-3-10-24-11-4-7-21-18-15-5-6-16(31-32(2,26)27)19(18)30-20(21)23(28-12-13-29-23)9-8-22(21,25)17(24)14-15/h3,5-6,17,20,25H,1,4,7-14H2,2H3/t17-,20?,21+,22?/m1/s1.
What are the key properties of [(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate?
[(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate has a molecular weight of 463.55 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate is sourced from PubChem (CID 58049293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).