[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone

C25H31NO6 — CID 66552067

IUPAC[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone
SMILESCOCOc1cc(C(=O)c2cccnc2)cc2c1[C@@H]1C[C@H](OCOC)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C25H31NO6/c1-25(2)20-8-7-18(30-14-28-3)12-19(20)23-21(31-15-29-4)10-17(11-22(23)32-25)24(27)16-6-5-9-26-13-16/h5-6,9-11,13,18-20H,7-8,12,14-15H2,1-4H3/t18-,19-,20-/m1/s1
InChIKeyUBWOPYYIGXCUDE-VAMGGRTRSA-N
MW441.52 g/mol
LogP4.34
Rot. Bonds8

About [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone

[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone (PubChem CID 66552067) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone
PubChem CID66552067
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone
SMILESCOCOc1cc(C(=O)c2cccnc2)cc2c1[C@@H]1C[C@H](OCOC)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C25H31NO6/c1-25(2)20-8-7-18(30-14-28-3)12-19(20)23-21(31-15-29-4)10-17(11-22(23)32-25)24(27)16-6-5-9-26-13-16/h5-6,9-11,13,18-20H,7-8,12,14-15H2,1-4H3/t18-,19-,20-/m1/s1
InChIKeyUBWOPYYIGXCUDE-VAMGGRTRSA-N
XLogP4.34
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carboxylic acid
CID 46899951
[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1,3-thiazol-4-yl)methanone
CID 66552064
6-[[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]methyl]-2-oxa-6-azatricyclo[3.3.1.13,7]decane
CID 46900270
(6aS,9S,10aS)-1-(methoxymethoxy)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene
CID 101333164
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone
CID 66552918
1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione
CID 134180858
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-thiophen-2-ylmethanone
CID 66552192
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(1H-indol-3-yl)methanone
CID 66552306
pyridin-3-yl(quinolin-6-yl)methanone
CID 63097549
(1-hydroxy-6,6-dimethyl-3-pent-3-en-2-yl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl) propanoate
CID 57096757
(111C)methyl pyridine-3-carboxylate
CID 11309537
1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione
CID 90371023

Frequently Asked Questions

What is the IUPAC name of [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone (CID 66552067) is [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone is COCOc1cc(C(=O)c2cccnc2)cc2c1[C@@H]1C[C@H](OCOC)CC[C@H]1C(C)(C)O2.
What is the InChIKey of [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone?
The InChIKey is UBWOPYYIGXCUDE-VAMGGRTRSA-N. The full InChI is InChI=1S/C25H31NO6/c1-25(2)20-8-7-18(30-14-28-3)12-19(20)23-21(31-15-29-4)10-17(11-22(23)32-25)24(27)16-6-5-9-26-13-16/h5-6,9-11,13,18-20H,7-8,12,14-15H2,1-4H3/t18-,19-,20-/m1/s1.
What are the key properties of [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone?
[(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone has a molecular weight of 441.52 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R,10aR)-1,9-bis(methoxymethoxy)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 66552067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).