methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate

C17H26O3 — CID 98367695

IUPACmethyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate
SMILESCOC(=O)C[C@]1(C)O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21
InChIInChI=1S/C17H26O3/c1-17(11-16(18)19-2)14-9-5-3-7-12(14)13-8-4-6-10-15(13)20-17/h7,13-15H,3-6,8-11H2,1-2H3/t13-,14-,15-,17+/m1/s1
InChIKeyWNVJVFWHEQPCPV-ANQUJSFKSA-N
MW278.39 g/mol
LogP3.62
Rot. Bonds2

About methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate

methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate (PubChem CID 98367695) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate
PubChem CID98367695
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate
SMILESCOC(=O)C[C@]1(C)O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21
InChIInChI=1S/C17H26O3/c1-17(11-16(18)19-2)14-9-5-3-7-12(14)13-8-4-6-10-15(13)20-17/h7,13-15H,3-6,8-11H2,1-2H3/t13-,14-,15-,17+/m1/s1
InChIKeyWNVJVFWHEQPCPV-ANQUJSFKSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate?
The IUPAC name of methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate (CID 98367695) is methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate.
What is the SMILES notation for methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate?
The canonical SMILES for methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate is COC(=O)C[C@]1(C)O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21.
What is the InChIKey of methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate?
The InChIKey is WNVJVFWHEQPCPV-ANQUJSFKSA-N. The full InChI is InChI=1S/C17H26O3/c1-17(11-16(18)19-2)14-9-5-3-7-12(14)13-8-4-6-10-15(13)20-17/h7,13-15H,3-6,8-11H2,1-2H3/t13-,14-,15-,17+/m1/s1.
What are the key properties of methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate?
methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate has a molecular weight of 278.39 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aR,6S,6aR,10bR)-6-methyl-1,2,3,4,4a,6a,7,8,9,10b-decahydrobenzo[c]chromen-6-yl]acetate is sourced from PubChem (CID 98367695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).