(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate

C22H36O3 — CID 14634223

IUPAC(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate
SMILESC=CC1(C)CCC2C(C)(CCC3C(C)(C)C(OC(C)=O)CCC23C)O1
InChIInChI=1S/C22H36O3/c1-8-20(5)12-9-17-21(6)13-11-18(24-15(2)23)19(3,4)16(21)10-14-22(17,7)25-20/h8,16-18H,1,9-14H2,2-7H3
InChIKeyXMEKIZPKINZLRR-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.28
Rot. Bonds2

About (3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate

(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate (PubChem CID 14634223) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate.

Molecular Properties

Compound Name(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate
PubChem CID14634223
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate
SMILESC=CC1(C)CCC2C(C)(CCC3C(C)(C)C(OC(C)=O)CCC23C)O1
InChIInChI=1S/C22H36O3/c1-8-20(5)12-9-17-21(6)13-11-18(24-15(2)23)19(3,4)16(21)10-14-22(17,7)25-20/h8,16-18H,1,9-14H2,2-7H3
InChIKeyXMEKIZPKINZLRR-UHFFFAOYSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate?
The IUPAC name of (3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate (CID 14634223) is (3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate.
What is the SMILES notation for (3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate?
The canonical SMILES for (3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate is C=CC1(C)CCC2C(C)(CCC3C(C)(C)C(OC(C)=O)CCC23C)O1.
What is the InChIKey of (3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate?
The InChIKey is XMEKIZPKINZLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-8-20(5)12-9-17-21(6)13-11-18(24-15(2)23)19(3,4)16(21)10-14-22(17,7)25-20/h8,16-18H,1,9-14H2,2-7H3.
What are the key properties of (3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate?
(3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate has a molecular weight of 348.53 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl) acetate is sourced from PubChem (CID 14634223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).