dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione

C35H26Cl2O3 — CID 139114251

IUPACdichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione
SMILESCc1ccc(C)c2c1[C@@H]1c3ccccc3[C@H]2[C@]23C(=O)OC(=O)[C@]12C1c2ccccc2C3c2ccccc21.ClCCl
InChIInChI=1S/C34H24O3.CH2Cl2/c1-17-15-16-18(2)26-25(17)29-23-13-7-8-14-24(23)30(26)34-28-21-11-5-3-9-19(21)27(20-10-4-6-12-22(20)28)33(29,34)31(35)37-32(34)36;2-1-3/h3-16,27-30H,1-2H3;1H2/t27?,28?,29-,30+,33-,34+;
InChIKeyAYNYMBJGQBVZAX-ORCMMARDSA-N
MW565.50 g/mol
LogP7.66
Rot. Bonds

About dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione

dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione (PubChem CID 139114251) has the molecular formula C35H26Cl2O3 and a molecular weight of 565.50 g/mol. Its IUPAC name is dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione.

Molecular Properties

Compound Namedichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione
PubChem CID139114251
Molecular FormulaC35H26Cl2O3
Molecular Weight565.50 g/mol
Exact Mass564.13
IUPAC Namedichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione
SMILESCc1ccc(C)c2c1[C@@H]1c3ccccc3[C@H]2[C@]23C(=O)OC(=O)[C@]12C1c2ccccc2C3c2ccccc21.ClCCl
InChIInChI=1S/C34H24O3.CH2Cl2/c1-17-15-16-18(2)26-25(17)29-23-13-7-8-14-24(23)30(26)34-28-21-11-5-3-9-19(21)27(20-10-4-6-12-22(20)28)33(29,34)31(35)37-32(34)36;2-1-3/h3-16,27-30H,1-2H3;1H2/t27?,28?,29-,30+,33-,34+;
InChIKeyAYNYMBJGQBVZAX-ORCMMARDSA-N
XLogP7.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione with MolForge

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Related Compounds

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CID 10641844
(1S,2S,3R,6S,7R,8R)-10,11,12,13-tetrafluoro-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione
CID 10598495
(1R,2R,3R,6S,7R,8S)-11-methoxy-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione
CID 10762580
(1R,2S,3S,6R,7R,8S)-11-methoxy-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9(14),10,12,15,17,19-heptaene-21,23-dione
CID 10785381
(1R,2S,3R,6S,7R,8S)-11,12-bis(trifluoromethyl)-22-oxaheptacyclo[6.6.6.32,7.13,6.02,7.09,14.015,20]tetracosa-4,9,11,13,15,17,19-heptaene-21,23-dione
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Frequently Asked Questions

What is the IUPAC name of dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione?
The IUPAC name of dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione (CID 139114251) is dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione.
What is the SMILES notation for dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione?
The canonical SMILES for dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione is Cc1ccc(C)c2c1[C@@H]1c3ccccc3[C@H]2[C@]23C(=O)OC(=O)[C@]12C1c2ccccc2C3c2ccccc21.ClCCl.
What is the InChIKey of dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione?
The InChIKey is AYNYMBJGQBVZAX-ORCMMARDSA-N. The full InChI is InChI=1S/C34H24O3.CH2Cl2/c1-17-15-16-18(2)26-25(17)29-23-13-7-8-14-24(23)30(26)34-28-21-11-5-3-9-19(21)27(20-10-4-6-12-22(20)28)33(29,34)31(35)37-32(34)36;2-1-3/h3-16,27-30H,1-2H3;1H2/t27?,28?,29-,30+,33-,34+;.
What are the key properties of dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione?
dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione has a molecular weight of 565.50 g/mol, XLogP of 7.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;(2R,3S,10R,11S)-5,8-dimethyl-26-oxanonacyclo[10.6.6.63,10.32,11.02,11.04,9.013,18.019,24.028,33]tritriaconta-4,6,8,13,15,17,19,21,23,28,30,32-dodecaene-25,27-dione is sourced from PubChem (CID 139114251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).