2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate

C21H25O4- — CID 7071952

IUPAC2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@@H]21
InChIInChI=1S/C21H26O4/c22-20(23)13-24-18-11-5-4-10-17(18)21-16-9-2-1-7-14(16)15-8-3-6-12-19(15)25-21/h4-5,7,10-11,15-16,19,21H,1-3,6,8-9,12-13H2,(H,22,23)/p-1/t15-,16-,19+,21+/m0/s1
InChIKeyIUZPOFVYQIAPHI-ZOGSBNJCSA-M
MW341.43 g/mol
LogP3.17
Rot. Bonds4

About 2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate

2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate (PubChem CID 7071952) has the molecular formula C21H25O4- and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate
PubChem CID7071952
Molecular FormulaC21H25O4-
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@@H]21
InChIInChI=1S/C21H26O4/c22-20(23)13-24-18-11-5-4-10-17(18)21-16-9-2-1-7-14(16)15-8-3-6-12-19(15)25-21/h4-5,7,10-11,15-16,19,21H,1-3,6,8-9,12-13H2,(H,22,23)/p-1/t15-,16-,19+,21+/m0/s1
InChIKeyIUZPOFVYQIAPHI-ZOGSBNJCSA-M
XLogP3.17
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate?
The IUPAC name of 2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate (CID 7071952) is 2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate is O=C([O-])COc1ccccc1[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@@H]21.
What is the InChIKey of 2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate?
The InChIKey is IUZPOFVYQIAPHI-ZOGSBNJCSA-M. The full InChI is InChI=1S/C21H26O4/c22-20(23)13-24-18-11-5-4-10-17(18)21-16-9-2-1-7-14(16)15-8-3-6-12-19(15)25-21/h4-5,7,10-11,15-16,19,21H,1-3,6,8-9,12-13H2,(H,22,23)/p-1/t15-,16-,19+,21+/m0/s1.
What are the key properties of 2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate?
2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate has a molecular weight of 341.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl]phenoxy]acetate is sourced from PubChem (CID 7071952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).