3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene

C25H36O5 — CID 123273638

IUPAC3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene
SMILESCCC1=CC2COC3CC(OCC4=CC(OC)=CC(OC)C4)=C(OC)CC3C2CC1
InChIInChI=1S/C25H36O5/c1-5-16-6-7-21-18(8-16)15-30-23-13-25(24(28-4)12-22(21)23)29-14-17-9-19(26-2)11-20(10-17)27-3/h8-9,11,18,20-23H,5-7,10,12-15H2,1-4H3
InChIKeyRQCLCDAXTCTCJP-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.91
Rot. Bonds7

About 3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene

3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene (PubChem CID 123273638) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is 3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene.

Molecular Properties

Compound Name3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene
PubChem CID123273638
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene
SMILESCCC1=CC2COC3CC(OCC4=CC(OC)=CC(OC)C4)=C(OC)CC3C2CC1
InChIInChI=1S/C25H36O5/c1-5-16-6-7-21-18(8-16)15-30-23-13-25(24(28-4)12-22(21)23)29-14-17-9-19(26-2)11-20(10-17)27-3/h8-9,11,18,20-23H,5-7,10,12-15H2,1-4H3
InChIKeyRQCLCDAXTCTCJP-UHFFFAOYSA-N
XLogP4.91
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene?
The IUPAC name of 3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene (CID 123273638) is 3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene.
What is the SMILES notation for 3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene?
The canonical SMILES for 3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene is CCC1=CC2COC3CC(OCC4=CC(OC)=CC(OC)C4)=C(OC)CC3C2CC1.
What is the InChIKey of 3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene?
The InChIKey is RQCLCDAXTCTCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5/c1-5-16-6-7-21-18(8-16)15-30-23-13-25(24(28-4)12-22(21)23)29-14-17-9-19(26-2)11-20(10-17)27-3/h8-9,11,18,20-23H,5-7,10,12-15H2,1-4H3.
What are the key properties of 3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene?
3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene has a molecular weight of 416.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxycyclohexa-1,3-dien-1-yl)methoxy]-8-ethyl-2-methoxy-4,4a,6,6a,9,10,10a,10b-octahydro-1H-benzo[c]chromene is sourced from PubChem (CID 123273638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).