4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone

C24H22O8 — CID 59165113

IUPAC4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone
SMILESCOC1CC(=O)CC2C(=O)c3cc4c(cc3C(=O)C12)C(=O)C1C(OC)CC(=O)CC1C4=O
InChIInChI=1S/C24H22O8/c1-31-17-5-9(25)3-15-19(17)23(29)13-8-14-12(7-11(13)21(15)27)22(28)16-4-10(26)6-18(32-2)20(16)24(14)30/h7-8,15-20H,3-6H2,1-2H3
InChIKeyFNVCMITVCAKOKC-UHFFFAOYSA-N
MW438.43 g/mol
LogP1.67
Rot. Bonds2

About 4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone

4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone (PubChem CID 59165113) has the molecular formula C24H22O8 and a molecular weight of 438.43 g/mol. Its IUPAC name is 4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone.

Molecular Properties

Compound Name4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone
PubChem CID59165113
Molecular FormulaC24H22O8
Molecular Weight438.43 g/mol
Exact Mass438.13
IUPAC Name4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone
SMILESCOC1CC(=O)CC2C(=O)c3cc4c(cc3C(=O)C12)C(=O)C1C(OC)CC(=O)CC1C4=O
InChIInChI=1S/C24H22O8/c1-31-17-5-9(25)3-15-19(17)23(29)13-8-14-12(7-11(13)21(15)27)22(28)16-4-10(26)6-18(32-2)20(16)24(14)30/h7-8,15-20H,3-6H2,1-2H3
InChIKeyFNVCMITVCAKOKC-UHFFFAOYSA-N
XLogP1.67
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone?
The IUPAC name of 4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone (CID 59165113) is 4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone.
What is the SMILES notation for 4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone?
The canonical SMILES for 4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone is COC1CC(=O)CC2C(=O)c3cc4c(cc3C(=O)C12)C(=O)C1C(OC)CC(=O)CC1C4=O.
What is the InChIKey of 4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone?
The InChIKey is FNVCMITVCAKOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O8/c1-31-17-5-9(25)3-15-19(17)23(29)13-8-14-12(7-11(13)21(15)27)22(28)16-4-10(26)6-18(32-2)20(16)24(14)30/h7-8,15-20H,3-6H2,1-2H3.
What are the key properties of 4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone?
4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone has a molecular weight of 438.43 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethoxy-1,3,4,4a,7a,8,9,11,11a,14a-decahydropentacene-2,5,7,10,12,14-hexone is sourced from PubChem (CID 59165113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).