(1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride

C21H16Cl2O5 — CID 101057057

IUPAC(1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride
SMILESCOc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@]1(C(=O)Cl)O[C@@]21C(=O)Cl
InChIInChI=1S/C21H16Cl2O5/c1-26-16-8-5-3-4-6-9(8)17(27-2)13-11-7-10(12(13)16)14-15(11)21(19(23)25)20(14,28-21)18(22)24/h3-6,10-11,14-15H,7H2,1-2H3/t10-,11+,14-,15+,20-,21+
InChIKeyBCICUJHWZBAOBI-SELXWKPPSA-N
MW419.26 g/mol
LogP3.73
Rot. Bonds4

About (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride

(1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride (PubChem CID 101057057) has the molecular formula C21H16Cl2O5 and a molecular weight of 419.26 g/mol. Its IUPAC name is (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride.

Molecular Properties

Compound Name(1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride
PubChem CID101057057
Molecular FormulaC21H16Cl2O5
Molecular Weight419.26 g/mol
Exact Mass418.04
IUPAC Name(1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride
SMILESCOc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@]1(C(=O)Cl)O[C@@]21C(=O)Cl
InChIInChI=1S/C21H16Cl2O5/c1-26-16-8-5-3-4-6-9(8)17(27-2)13-11-7-10(12(13)16)14-15(11)21(19(23)25)20(14,28-21)18(22)24/h3-6,10-11,14-15H,7H2,1-2H3/t10-,11+,14-,15+,20-,21+
InChIKeyBCICUJHWZBAOBI-SELXWKPPSA-N
XLogP3.73
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride with MolForge

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Related Compounds

ditert-butyl (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarboxylate
CID 101057056
tetramethyl (1R,12S,13R,14R,17S,18S)-3,10-dimethoxy-20-oxahexacyclo[10.6.1.114,17.02,11.04,9.013,18]icosa-2,4,6,8,10,15-hexaene-14,15,16,17-tetracarboxylate
CID 11295827
dimethyl 14,21-dimethoxy-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-6,13,15,17,19,21-hexaene-3,10-dicarboxylate
CID 72778262
dimethyl (1S,2R,3S,4S,5S,8R,9R,10R,11S,12R)-14,21-dimethoxy-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-6,13,15,17,19,21-hexaene-3,10-dicarboxylate
CID 11272037
dimethyl (1R,2R,3S,14R,15S,16S,17S,27R)-5,12-dimethoxy-28-oxanonacyclo[14.11.1.13,14.118,22.02,15.04,13.06,11.017,27.026,29]triaconta-4,6,8,10,12,18,20,22(29),23,25-decaene-1,16-dicarboxylate
CID 11330475
(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one
CID 10412799
trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate
CID 11308580
(1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene
CID 98153987
2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile
CID 10007801
dimethyl (1R,2S,3S,4R,5S,6S,7S,10R,11R,12R,13S,14R,15R,16S)-18,29-dimethoxy-3,14-bis(methoxymethyl)undecacyclo[14.14.1.14,13.17,10.02,15.03,14.05,12.06,11.017,30.019,28.021,26]tritriaconta-8,17,19,21,23,25,27,29-octaene-6,11-dicarboxylate
CID 10394889
(1R,16S,17R,18S,19R,20S,21R,24S,25R,26S,27R,28S)-21,22,23,24-tetrachloro-3,14,31,31-tetramethoxy-18,27-dimethyldecacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14,22-octaene
CID 10032551
2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile
CID 177410339

Frequently Asked Questions

What is the IUPAC name of (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride?
The IUPAC name of (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride (CID 101057057) is (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride.
What is the SMILES notation for (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride?
The canonical SMILES for (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride is COc1c2c(c(OC)c3ccccc13)[C@@H]1C[C@H]2[C@@H]2[C@H]1[C@@]1(C(=O)Cl)O[C@@]21C(=O)Cl.
What is the InChIKey of (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride?
The InChIKey is BCICUJHWZBAOBI-SELXWKPPSA-N. The full InChI is InChI=1S/C21H16Cl2O5/c1-26-16-8-5-3-4-6-9(8)17(27-2)13-11-7-10(12(13)16)14-15(11)21(19(23)25)20(14,28-21)18(22)24/h3-6,10-11,14-15H,7H2,1-2H3/t10-,11+,14-,15+,20-,21+.
What are the key properties of (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride?
(1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride has a molecular weight of 419.26 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride is sourced from PubChem (CID 101057057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).