(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

C24H18O4 — CID 10785381

IUPAC(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
SMILESCOc1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@]23C(=O)OC(=O)[C@]12[C@H]1C=C[C@@H]3C1
InChIInChI=1S/C24H18O4/c1-27-14-8-9-17-18(11-14)20-16-5-3-2-4-15(16)19(17)23-12-6-7-13(10-12)24(20,23)22(26)28-21(23)25/h2-9,11-13,19-20H,10H2,1H3/t12-,13+,19-,20+,23-,24+/m1/s1
InChIKeyUQOAYRLWKBFMCY-APNJOQKZSA-N
MW370.40 g/mol
LogP3.55
Rot. Bonds1

About (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

(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 (PubChem CID 10785381) has the molecular formula C24H18O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10785381
Molecular FormulaC24H18O4
Molecular Weight370.40 g/mol
Exact Mass370.12
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@]23C(=O)OC(=O)[C@]12[C@H]1C=C[C@@H]3C1
InChIInChI=1S/C24H18O4/c1-27-14-8-9-17-18(11-14)20-16-5-3-2-4-15(16)19(17)23-12-6-7-13(10-12)24(20,23)22(26)28-21(23)25/h2-9,11-13,19-20H,10H2,1H3/t12-,13+,19-,20+,23-,24+/m1/s1
InChIKeyUQOAYRLWKBFMCY-APNJOQKZSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.55
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,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 with MolForge

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Related Compounds

(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
(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,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
(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
2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione
CID 51402928
(1R,8S,10R)-4-methoxy-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-15-one
CID 101242052
(6aS,11aS)-3-methoxy-6a,11a-dihydro-[1]benzothiolo[3,2-c]chromen-6-one
CID 10636790
9-bromo-6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 10032005
(2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one
CID 10106484
(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362599
9-methoxy-5,5a,6,10b-tetrahydroindeno[2,1-b]indole
CID 22408501
13-hydroxy-4-methoxytricyclo[6.3.3.02,7]tetradeca-2(7),3,5-trien-10-one
CID 146286807

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@]23C(=O)OC(=O)[C@]12[C@H]1C=C[C@@H]3C1.
What is the InChIKey of (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?
The InChIKey is UQOAYRLWKBFMCY-APNJOQKZSA-N. The full InChI is InChI=1S/C24H18O4/c1-27-14-8-9-17-18(11-14)20-16-5-3-2-4-15(16)19(17)23-12-6-7-13(10-12)24(20,23)22(26)28-21(23)25/h2-9,11-13,19-20H,10H2,1H3/t12-,13+,19-,20+,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 370.40 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10785381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).