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

C27H22O4 — CID 102010030

IUPAC1-[(1S)-1-phenylmethoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESC[C@H](OCc1ccccc1)C12c3ccccc3C(c3ccccc31)C1C(=O)OC(=O)C12
InChIInChI=1S/C27H22O4/c1-16(30-15-17-9-3-2-4-10-17)27-20-13-7-5-11-18(20)22(19-12-6-8-14-21(19)27)23-24(27)26(29)31-25(23)28/h2-14,16,22-24H,15H2,1H3/t16-,22?,23?,24?,27?/m0/s1
InChIKeyHTGVKWFYLGCSKE-IORBVFHRSA-N
MW410.47 g/mol
LogP4.35
Rot. Bonds4

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

1-[(1S)-1-phenylmethoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 102010030) has the molecular formula C27H22O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[(1S)-1-phenylmethoxyethyl]-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 Name1-[(1S)-1-phenylmethoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID102010030
Molecular FormulaC27H22O4
Molecular Weight410.47 g/mol
Exact Mass410.15
IUPAC Name1-[(1S)-1-phenylmethoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESC[C@H](OCc1ccccc1)C12c3ccccc3C(c3ccccc31)C1C(=O)OC(=O)C12
InChIInChI=1S/C27H22O4/c1-16(30-15-17-9-3-2-4-10-17)27-20-13-7-5-11-18(20)22(19-12-6-8-14-21(19)27)23-24(27)26(29)31-25(23)28/h2-14,16,22-24H,15H2,1H3/t16-,22?,23?,24?,27?/m0/s1
InChIKeyHTGVKWFYLGCSKE-IORBVFHRSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-phenylmethoxyethyl]-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

(4R)-2-methyl-4-[(1S)-1-phenylmethoxyethyl]-4H-1,3-oxazol-5-one
CID 11770354
(1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione
CID 98539226
(4R)-3,3-dimethyl-4-[(1S)-2-methyl-1-phenylmethoxypropyl]oxetan-2-one
CID 122395053
benzyl (4S)-2,5-dioxo-4-(1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate
CID 164676169
(15S,19S)-1-[(1R)-1,2-dimethoxyethyl]-17-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 102214335
(15R,19S)-1-[(1R)-1-hydroxyethyl]-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6552737
(2R,5R)-5-phenylmethoxyhexan-2-ol
CID 13411955
1-methyl-3-(2-phenylmethoxypropanoylamino)urea
CID 47383903
[(2S)-butan-2-yl] (19S)-17-oxo-16-oxapentacyclo[6.6.4.11,18.02,7.09,14]nonadeca-2,4,6,9,11,13-hexaene-19-carboxylate
CID 122394764
(15S,19R)-17-benzyl-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1131185
1-[[3,5-bis[(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl)methoxymethyl]phenyl]methoxymethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 15475038
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenylmethoxyethyl]-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 1-[(1S)-1-phenylmethoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 102010030) is 1-[(1S)-1-phenylmethoxyethyl]-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 1-[(1S)-1-phenylmethoxyethyl]-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 1-[(1S)-1-phenylmethoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is C[C@H](OCc1ccccc1)C12c3ccccc3C(c3ccccc31)C1C(=O)OC(=O)C12.
What is the InChIKey of 1-[(1S)-1-phenylmethoxyethyl]-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 HTGVKWFYLGCSKE-IORBVFHRSA-N. The full InChI is InChI=1S/C27H22O4/c1-16(30-15-17-9-3-2-4-10-17)27-20-13-7-5-11-18(20)22(19-12-6-8-14-21(19)27)23-24(27)26(29)31-25(23)28/h2-14,16,22-24H,15H2,1H3/t16-,22?,23?,24?,27?/m0/s1.
What are the key properties of 1-[(1S)-1-phenylmethoxyethyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-[(1S)-1-phenylmethoxyethyl]-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 410.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenylmethoxyethyl]-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 102010030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).