4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione

C36H34O7 — CID 71623988

IUPAC4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione
SMILESCOC1=Cc2c(cc(OC3=C4C(=CC(=O)C4(C)C)c4cc(OC)c(C)cc4C3=O)c3cc(C)c(OC)cc23)C(C)(C)C1=O
InChIInChI=1S/C36H34O7/c1-17-10-22-19(12-26(17)40-7)21-14-29(42-9)34(39)35(3,4)25(21)16-28(22)43-33-31-23(15-30(37)36(31,5)6)20-13-27(41-8)18(2)11-24(20)32(33)38/h10-16H,1-9H3
InChIKeyGOAXONQUIUAYOC-UHFFFAOYSA-N
MW578.66 g/mol
LogP6.84
Rot. Bonds5

About 4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione

4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione (PubChem CID 71623988) has the molecular formula C36H34O7 and a molecular weight of 578.66 g/mol. Its IUPAC name is 4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione.

Molecular Properties

Compound Name4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione
PubChem CID71623988
Molecular FormulaC36H34O7
Molecular Weight578.66 g/mol
Exact Mass578.23
IUPAC Name4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione
SMILESCOC1=Cc2c(cc(OC3=C4C(=CC(=O)C4(C)C)c4cc(OC)c(C)cc4C3=O)c3cc(C)c(OC)cc23)C(C)(C)C1=O
InChIInChI=1S/C36H34O7/c1-17-10-22-19(12-26(17)40-7)21-14-29(42-9)34(39)35(3,4)25(21)16-28(22)43-33-31-23(15-30(37)36(31,5)6)20-13-27(41-8)18(2)11-24(20)32(33)38/h10-16H,1-9H3
InChIKeyGOAXONQUIUAYOC-UHFFFAOYSA-N
XLogP6.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione?
The IUPAC name of 4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione (CID 71623988) is 4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione.
What is the SMILES notation for 4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione?
The canonical SMILES for 4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione is COC1=Cc2c(cc(OC3=C4C(=CC(=O)C4(C)C)c4cc(OC)c(C)cc4C3=O)c3cc(C)c(OC)cc23)C(C)(C)C1=O.
What is the InChIKey of 4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione?
The InChIKey is GOAXONQUIUAYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O7/c1-17-10-22-19(12-26(17)40-7)21-14-29(42-9)34(39)35(3,4)25(21)16-28(22)43-33-31-23(15-30(37)36(31,5)6)20-13-27(41-8)18(2)11-24(20)32(33)38/h10-16H,1-9H3.
What are the key properties of 4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione?
4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione has a molecular weight of 578.66 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dimethoxy-1,1,7-trimethyl-2-oxophenanthren-9-yl)oxy-8-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione is sourced from PubChem (CID 71623988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).