methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate

C17H20O3 — CID 15128490

IUPACmethyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate
SMILESCOC(=O)C1CCC=C2C1c1ccccc1OC2(C)C
InChIInChI=1S/C17H20O3/c1-17(2)13-9-6-8-12(16(18)19-3)15(13)11-7-4-5-10-14(11)20-17/h4-5,7,9-10,12,15H,6,8H2,1-3H3
InChIKeyJAYWDEKEVRGOQI-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.45
Rot. Bonds1

About methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate

methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate (PubChem CID 15128490) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate
PubChem CID15128490
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namemethyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate
SMILESCOC(=O)C1CCC=C2C1c1ccccc1OC2(C)C
InChIInChI=1S/C17H20O3/c1-17(2)13-9-6-8-12(16(18)19-3)15(13)11-7-4-5-10-14(11)20-17/h4-5,7,9-10,12,15H,6,8H2,1-3H3
InChIKeyJAYWDEKEVRGOQI-UHFFFAOYSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate with MolForge

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Related Compounds

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Neoflavonoid, 10
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3-(3-methoxyphenyl)-6-methyl-2H-chromen-2-one
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(S)-butyl 2-((6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)propanoate
CID 76317376
3-propoxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CID 1585206
(R)-butyl 2-((6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl)propanoate
CID 76310144

Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate (CID 15128490) is methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate is COC(=O)C1CCC=C2C1c1ccccc1OC2(C)C.
What is the InChIKey of methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate?
The InChIKey is JAYWDEKEVRGOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-17(2)13-9-6-8-12(16(18)19-3)15(13)11-7-4-5-10-14(11)20-17/h4-5,7,9-10,12,15H,6,8H2,1-3H3.
What are the key properties of methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate?
methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-8,9,10,10a-tetrahydrobenzo[c]chromene-10-carboxylate is sourced from PubChem (CID 15128490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).