10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione

C29H26O6 — CID 10742987

IUPAC10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione
SMILESCOc1ccc(COCc2cc3c(c4c2C2OC(C)(C)OC2C4)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C29H26O6/c1-29(2)34-23-13-21-24(28(23)35-29)17(15-33-14-16-8-10-18(32-3)11-9-16)12-22-25(21)27(31)20-7-5-4-6-19(20)26(22)30/h4-12,23,28H,13-15H2,1-3H3
InChIKeyBSZDLUGPRUJZSF-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.94
Rot. Bonds5

About 10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione

10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione (PubChem CID 10742987) has the molecular formula C29H26O6 and a molecular weight of 470.52 g/mol. Its IUPAC name is 10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione.

Molecular Properties

Compound Name10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione
PubChem CID10742987
Molecular FormulaC29H26O6
Molecular Weight470.52 g/mol
Exact Mass470.17
IUPAC Name10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione
SMILESCOc1ccc(COCc2cc3c(c4c2C2OC(C)(C)OC2C4)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C29H26O6/c1-29(2)34-23-13-21-24(28(23)35-29)17(15-33-14-16-8-10-18(32-3)11-9-16)12-22-25(21)27(31)20-7-5-4-6-19(20)26(22)30/h4-12,23,28H,13-15H2,1-3H3
InChIKeyBSZDLUGPRUJZSF-UHFFFAOYSA-N
XLogP4.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione with MolForge

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Related Compounds

(4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione
CID 10251871
9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione
CID 19000588
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CID 11494234
2,3-dihydroxy-4-(hydroxymethyl)-9-methoxy-2,3-dihydro-1H-cyclopenta[a]anthracene-6,11-dione
CID 67808415
(7S)-2,2-dimethyl-7-(phenylmethoxymethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxepin-5-one
CID 44605808
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CID 11016031
(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10085046
1-fluoro-2-[(4-methoxyphenyl)methoxymethyl]benzene
CID 145304623
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CID 102348878
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651
[3-hydroxy-4-(hydroxymethyl)-6,11-dioxo-2,3-dihydro-1H-cyclopenta[a]anthracen-2-yl] carbamate
CID 19000563
1-[5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4H-1,3-benzodioxin-4-yl]but-3-en-2-ol
CID 24970366

Frequently Asked Questions

What is the IUPAC name of 10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione?
The IUPAC name of 10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione (CID 10742987) is 10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione.
What is the SMILES notation for 10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione?
The canonical SMILES for 10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione is COc1ccc(COCc2cc3c(c4c2C2OC(C)(C)OC2C4)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione?
The InChIKey is BSZDLUGPRUJZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O6/c1-29(2)34-23-13-21-24(28(23)35-29)17(15-33-14-16-8-10-18(32-3)11-9-16)12-22-25(21)27(31)20-7-5-4-6-19(20)26(22)30/h4-12,23,28H,13-15H2,1-3H3.
What are the key properties of 10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione?
10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione has a molecular weight of 470.52 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-methoxyphenyl)methoxymethyl]-6,6-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1(12),2(9),10,14,16,18-hexaene-13,20-dione is sourced from PubChem (CID 10742987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).