6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione

C27H22O6 — CID 171342927

IUPAC6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione
SMILESCOc1cc2c(cc1OCc1ccccc1)C1COC3C(=O)c4ccccc4C(=O)C3C1O2
InChIInChI=1S/C27H22O6/c1-30-21-12-20-18(11-22(21)31-13-15-7-3-2-4-8-15)19-14-32-27-23(26(19)33-20)24(28)16-9-5-6-10-17(16)25(27)29/h2-12,19,23,26-27H,13-14H2,1H3
InChIKeyJTBAMGFTLMVFMD-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.21
Rot. Bonds4

About 6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione

6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione (PubChem CID 171342927) has the molecular formula C27H22O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione.

Molecular Properties

Compound Name6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione
PubChem CID171342927
Molecular FormulaC27H22O6
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione
SMILESCOc1cc2c(cc1OCc1ccccc1)C1COC3C(=O)c4ccccc4C(=O)C3C1O2
InChIInChI=1S/C27H22O6/c1-30-21-12-20-18(11-22(21)31-13-15-7-3-2-4-8-15)19-14-32-27-23(26(19)33-20)24(28)16-9-5-6-10-17(16)25(27)29/h2-12,19,23,26-27H,13-14H2,1H3
InChIKeyJTBAMGFTLMVFMD-UHFFFAOYSA-N
XLogP4.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze 6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione with MolForge

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Related Compounds

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(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 163648230
(3S,4S)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)oxolan-2-one
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3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158061300
[(2R)-6-methoxy-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl] ethanesulfonate
CID 90748209
3-methoxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
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(3S,4S,5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dimethyloxolan-2-one
CID 102187851
2-methoxy-6-phenyl-8-(1-phenylethyl)-3-phenylmethoxy-6H-benzo[c]chromene
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6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-methoxyimino-7-phenylmethoxy-2,3-dihydronaphthalen-1-one
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(4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene
CID 102036173

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione?
The IUPAC name of 6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione (CID 171342927) is 6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione.
What is the SMILES notation for 6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione?
The canonical SMILES for 6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione is COc1cc2c(cc1OCc1ccccc1)C1COC3C(=O)c4ccccc4C(=O)C3C1O2.
What is the InChIKey of 6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione?
The InChIKey is JTBAMGFTLMVFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O6/c1-30-21-12-20-18(11-22(21)31-13-15-7-3-2-4-8-15)19-14-32-27-23(26(19)33-20)24(28)16-9-5-6-10-17(16)25(27)29/h2-12,19,23,26-27H,13-14H2,1H3.
What are the key properties of 6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione?
6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione has a molecular weight of 442.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-phenylmethoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-14,21-dione is sourced from PubChem (CID 171342927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).