(1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C24H24O5 — CID 102511150

IUPAC(1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCCOc1ccc(OCCC)c2c1[C@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C24H24O5/c1-3-11-27-15-9-10-16(28-12-4-2)20-18-14-8-6-5-7-13(14)17(19(15)20)21-22(18)24(26)29-23(21)25/h5-10,17-18,21-22H,3-4,11-12H2,1-2H3/t17-,18+,21-,22+
InChIKeyZQZPPZLNHLKMET-VVIORFSUSA-N
MW392.45 g/mol
LogP4.17
Rot. Bonds6

About (1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 102511150) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is (1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID102511150
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name(1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCCOc1ccc(OCCC)c2c1[C@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C24H24O5/c1-3-11-27-15-9-10-16(28-12-4-2)20-18-14-8-6-5-7-13(14)17(19(15)20)21-22(18)24(26)29-23(21)25/h5-10,17-18,21-22H,3-4,11-12H2,1-2H3/t17-,18+,21-,22+
InChIKeyZQZPPZLNHLKMET-VVIORFSUSA-N
XLogP4.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

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CID 4584539
(5S,12S,29R,33S)-31-oxanonacyclo[14.6.6.55,12.02,15.04,13.06,11.017,22.023,28.029,33]tritriaconta-2,4(13),6,8,10,14,17,19,21,23,25,27-dodecaene-30,32-dione
CID 98159614
(1R,8R,15R,19R)-4-methyl-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 163137320
(15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101418224
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Frequently Asked Questions

What is the IUPAC name of (1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 102511150) is (1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCCOc1ccc(OCCC)c2c1[C@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)OC(=O)[C@H]12.
What is the InChIKey of (1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is ZQZPPZLNHLKMET-VVIORFSUSA-N. The full InChI is InChI=1S/C24H24O5/c1-3-11-27-15-9-10-16(28-12-4-2)20-18-14-8-6-5-7-13(14)17(19(15)20)21-22(18)24(26)29-23(21)25/h5-10,17-18,21-22H,3-4,11-12H2,1-2H3/t17-,18+,21-,22+.
What are the key properties of (1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 392.45 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,15R,19S)-3,6-dipropoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 102511150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).