5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one

C32H28O5 — CID 135025053

IUPAC5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one
SMILESCOc1cc2c(C)cc(=O)c3cc(OC)c(OCc4ccccc4)cc3c2cc1OCc1ccccc1
InChIInChI=1S/C32H28O5/c1-21-14-28(33)27-18-30(35-3)32(37-20-23-12-8-5-9-13-23)17-26(27)25-16-31(29(34-2)15-24(21)25)36-19-22-10-6-4-7-11-22/h4-18H,19-20H2,1-3H3
InChIKeySJVNEUXOKVVHKV-UHFFFAOYSA-N
MW492.57 g/mol
LogP6.84
Rot. Bonds8

About 5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one

5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one (PubChem CID 135025053) has the molecular formula C32H28O5 and a molecular weight of 492.57 g/mol. Its IUPAC name is 5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one
PubChem CID135025053
Molecular FormulaC32H28O5
Molecular Weight492.57 g/mol
Exact Mass492.19
IUPAC Name5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one
SMILESCOc1cc2c(C)cc(=O)c3cc(OC)c(OCc4ccccc4)cc3c2cc1OCc1ccccc1
InChIInChI=1S/C32H28O5/c1-21-14-28(33)27-18-30(35-3)32(37-20-23-12-8-5-9-13-23)17-26(27)25-16-31(29(34-2)15-24(21)25)36-19-22-10-6-4-7-11-22/h4-18H,19-20H2,1-3H3
InChIKeySJVNEUXOKVVHKV-UHFFFAOYSA-N
XLogP6.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one with MolForge

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Related Compounds

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4-chloro-6-methoxy-7-phenylmethoxyquinazoline
CID 10661998
2-methoxy-4-methyl-5-phenylmethoxybenzaldehyde
CID 71394668
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
6-methoxy-7-phenylmethoxy-1H-3,1-benzoxazine-2,4-dione
CID 11185633
2-(azidomethyl)-6-methoxy-7-phenylmethoxychromen-4-one
CID 126484713
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
5-bromo-1-methoxy-3-methyl-2-phenylmethoxybenzene
CID 67273337
4-chloro-6-methoxy-7-phenylmethoxyquinolin-3-amine;ethane
CID 177004461
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747

Frequently Asked Questions

What is the IUPAC name of 5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one (CID 135025053) is 5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one is COc1cc2c(C)cc(=O)c3cc(OC)c(OCc4ccccc4)cc3c2cc1OCc1ccccc1.
What is the InChIKey of 5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is SJVNEUXOKVVHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O5/c1-21-14-28(33)27-18-30(35-3)32(37-20-23-12-8-5-9-13-23)17-26(27)25-16-31(29(34-2)15-24(21)25)36-19-22-10-6-4-7-11-22/h4-18H,19-20H2,1-3H3.
What are the key properties of 5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one?
5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 492.57 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 135025053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).