(2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione

C24H18O3 — CID 10641844

IUPAC(2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione
SMILESO=C1OC(=O)[C@]23C4c5ccccc5C(c5ccccc54)[C@]12[C@H]1C=C[C@@H]3CC1
InChIInChI=1S/C24H18O3/c25-21-23-13-9-11-14(12-10-13)24(23,22(26)27-21)20-16-6-2-1-5-15(16)19(23)17-7-3-4-8-18(17)20/h1-9,11,13-14,19-20H,10,12H2/t13-,14+,19?,20?,23+,24-
InChIKeyHDSUHURYJKPKFL-UXVIXSOYSA-N
MW354.40 g/mol
LogP3.93
Rot. Bonds

About (2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione

(2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione (PubChem CID 10641844) has the molecular formula C24H18O3 and a molecular weight of 354.40 g/mol. Its IUPAC name is (2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione.

Molecular Properties

Compound Name(2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione
PubChem CID10641844
Molecular FormulaC24H18O3
Molecular Weight354.40 g/mol
Exact Mass354.13
IUPAC Name(2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione
SMILESO=C1OC(=O)[C@]23C4c5ccccc5C(c5ccccc54)[C@]12[C@H]1C=C[C@@H]3CC1
InChIInChI=1S/C24H18O3/c25-21-23-13-9-11-14(12-10-13)24(23,22(26)27-21)20-16-6-2-1-5-15(16)19(23)17-7-3-4-8-18(17)20/h1-9,11,13-14,19-20H,10,12H2/t13-,14+,19?,20?,23+,24-
InChIKeyHDSUHURYJKPKFL-UXVIXSOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione with MolForge

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Related Compounds

(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,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
CID 10672236
(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
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
(1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione
CID 125035077
(1R,2S,5R,6S,7R,10S)-15-trityl-12,14-dioxa-15-azapentacyclo[4.4.3.12,5.17,10.01,6]pentadeca-3,8-diene-11,13-dione
CID 102275857
tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;hydrochloride
CID 158531622
9,11-dioxatricyclo[6.3.2.02,7]trideca-2,4,6-trien-10-one
CID 175866594
(1S,8S)-tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,10-dione
CID 98163918
(1S,8S,9R,16R,17R,18R,21S,23R,26S,27S)-21,23-dimethyl-20,24-dioxaoctacyclo[14.11.0.02,7.08,26.09,18.010,15.017,27.018,26]heptacosa-2,4,6,10,12,14-hexaene-19,25-dione
CID 139042014
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione?
The IUPAC name of (2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione (CID 10641844) is (2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione.
What is the SMILES notation for (2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione?
The canonical SMILES for (2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione is O=C1OC(=O)[C@]23C4c5ccccc5C(c5ccccc54)[C@]12[C@H]1C=C[C@@H]3CC1.
What is the InChIKey of (2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione?
The InChIKey is HDSUHURYJKPKFL-UXVIXSOYSA-N. The full InChI is InChI=1S/C24H18O3/c25-21-23-13-9-11-14(12-10-13)24(23,22(26)27-21)20-16-6-2-1-5-15(16)19(23)17-7-3-4-8-18(17)20/h1-9,11,13-14,19-20H,10,12H2/t13-,14+,19?,20?,23+,24-.
What are the key properties of (2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione?
(2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione has a molecular weight of 354.40 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R,7S)-22-oxaheptacyclo[6.6.6.32,7.23,6.02,7.09,14.015,20]pentacosa-4,9,11,13,15,17,19-heptaene-21,23-dione is sourced from PubChem (CID 10641844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).