(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

C25H20O4 — CID 10762580

IUPAC(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
SMILESCOc1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@@]23C(=O)OC(=O)[C@]12[C@@H]1C=C[C@H]3CC1
InChIInChI=1S/C25H20O4/c1-28-15-10-11-18-19(12-15)21-17-5-3-2-4-16(17)20(18)24-13-6-8-14(9-7-13)25(21,24)23(27)29-22(24)26/h2-6,8,10-14,20-21H,7,9H2,1H3/t13-,14+,20+,21-,24-,25-/m0/s1
InChIKeySMXKBORJXBSTHK-YTQUSDGBSA-N
MW384.43 g/mol
LogP3.94
Rot. Bonds1

About (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

(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 (PubChem CID 10762580) has the molecular formula C25H20O4 and a molecular weight of 384.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10762580
Molecular FormulaC25H20O4
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@@]23C(=O)OC(=O)[C@]12[C@@H]1C=C[C@H]3CC1
InChIInChI=1S/C25H20O4/c1-28-15-10-11-18-19(12-15)21-17-5-3-2-4-16(17)20(18)24-13-6-8-14(9-7-13)25(21,24)23(27)29-22(24)26/h2-6,8,10-14,20-21H,7,9H2,1H3/t13-,14+,20+,21-,24-,25-/m0/s1
InChIKeySMXKBORJXBSTHK-YTQUSDGBSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione
CID 10614452
(1S,8S,9R,13R)-4-methoxy-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2(7),3,5-triene-10,12-dione
CID 125492900
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CID 51402928
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@@]23C(=O)OC(=O)[C@]12[C@@H]1C=C[C@H]3CC1.
What is the InChIKey of (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?
The InChIKey is SMXKBORJXBSTHK-YTQUSDGBSA-N. The full InChI is InChI=1S/C25H20O4/c1-28-15-10-11-18-19(12-15)21-17-5-3-2-4-16(17)20(18)24-13-6-8-14(9-7-13)25(21,24)23(27)29-22(24)26/h2-6,8,10-14,20-21H,7,9H2,1H3/t13-,14+,20+,21-,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 384.43 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10762580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).