(1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one

C23H23ClO7 — CID 162933952

IUPAC(1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one
SMILESCOc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](O)[C@](C)(CCl)O4
InChIInChI=1S/C23H23ClO7/c1-23(10-24)19(25)7-13-14(31-23)5-4-11-21(26)20-12-6-16(27-2)17(28-3)8-15(12)29-9-18(20)30-22(11)13/h4-6,8,18-20,25H,7,9-10H2,1-3H3/t18-,19+,20+,23+/m1/s1
InChIKeyNNJJOCIRDTYCJY-NVJIOZQYSA-N
MW446.88 g/mol
LogP3.12
Rot. Bonds3

About (1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one

(1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one (PubChem CID 162933952) has the molecular formula C23H23ClO7 and a molecular weight of 446.88 g/mol. Its IUPAC name is (1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one.

Molecular Properties

Compound Name(1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one
PubChem CID162933952
Molecular FormulaC23H23ClO7
Molecular Weight446.88 g/mol
Exact Mass446.11
IUPAC Name(1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one
SMILESCOc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](O)[C@](C)(CCl)O4
InChIInChI=1S/C23H23ClO7/c1-23(10-24)19(25)7-13-14(31-23)5-4-11-21(26)20-12-6-16(27-2)17(28-3)8-15(12)29-9-18(20)30-22(11)13/h4-6,8,18-20,25H,7,9-10H2,1-3H3/t18-,19+,20+,23+/m1/s1
InChIKeyNNJJOCIRDTYCJY-NVJIOZQYSA-N
XLogP3.12
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one with MolForge

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Related Compounds

(1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 71232427
(1S,6R,13S)-6-[(2R)-2-chloro-1-hydroxypropan-2-yl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 51506314
(1S,14S)-6-(18F)fluoro-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15(20),16,18-hexaen-13-one
CID 70935880
(1S,13S)-6-[(2R)-1-hydroxy-2-(125I)iodopropan-2-yl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 71487369
(6R)-6-[(2S)-2-hydroxy-1-(123I)iodopropan-2-yl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 86302437
acetic acid;bis((1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)
CID 139066538
2-[(1S,6S,13S)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-enyl acetate
CID 42554652
6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one
CID 163059146
(1S,14S)-18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15(20),16,18-heptaen-13-one
CID 70935875
(1S,6R,13S)-16,17-dimethoxy-6-[2-(2,3,4,5,6-pentahydroxyhexoxy)propan-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CID 11969977
9-hydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
CID 4303568
(1S,14S)-17-(2-fluoroethoxy)-18-methoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
CID 130279682

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one?
The IUPAC name of (1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one (CID 162933952) is (1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one.
What is the SMILES notation for (1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one?
The canonical SMILES for (1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one is COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](O)[C@](C)(CCl)O4.
What is the InChIKey of (1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one?
The InChIKey is NNJJOCIRDTYCJY-NVJIOZQYSA-N. The full InChI is InChI=1S/C23H23ClO7/c1-23(10-24)19(25)7-13-14(31-23)5-4-11-21(26)20-12-6-16(27-2)17(28-3)8-15(12)29-9-18(20)30-22(11)13/h4-6,8,18-20,25H,7,9-10H2,1-3H3/t18-,19+,20+,23+/m1/s1.
What are the key properties of (1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one?
(1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one has a molecular weight of 446.88 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one is sourced from PubChem (CID 162933952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).