[(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate

C27H22F6O7 — CID 11827929

IUPAC[(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C(F)(F)F)C(F)(F)F)c2c(ccc3ccc4ccccc4c23)[C@H]1OC(C)=O
InChIInChI=1S/C27H22F6O7/c1-12(34)37-21-18-11-10-16-9-8-15-6-4-5-7-17(15)19(16)20(18)22(40-25(26(28,29)30)27(31,32)33)24(39-14(3)36)23(21)38-13(2)35/h4-11,21-25H,1-3H3/t21-,22-,23+,24-/m1/s1
InChIKeyODTYGSOYBREILH-JLLPCOHGSA-N
MW572.45 g/mol
LogP6.03
Rot. Bonds5

About [(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate

[(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate (PubChem CID 11827929) has the molecular formula C27H22F6O7 and a molecular weight of 572.45 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate
PubChem CID11827929
Molecular FormulaC27H22F6O7
Molecular Weight572.45 g/mol
Exact Mass572.13
IUPAC Name[(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C(F)(F)F)C(F)(F)F)c2c(ccc3ccc4ccccc4c23)[C@H]1OC(C)=O
InChIInChI=1S/C27H22F6O7/c1-12(34)37-21-18-11-10-16-9-8-15-6-4-5-7-17(15)19(16)20(18)22(40-25(26(28,29)30)27(31,32)33)24(39-14(3)36)23(21)38-13(2)35/h4-11,21-25H,1-3H3/t21-,22-,23+,24-/m1/s1
InChIKeyODTYGSOYBREILH-JLLPCOHGSA-N
XLogP6.03
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.45
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate?
The IUPAC name of [(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate (CID 11827929) is [(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate?
The canonical SMILES for [(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C(F)(F)F)C(F)(F)F)c2c(ccc3ccc4ccccc4c23)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate?
The InChIKey is ODTYGSOYBREILH-JLLPCOHGSA-N. The full InChI is InChI=1S/C27H22F6O7/c1-12(34)37-21-18-11-10-16-9-8-15-6-4-5-7-17(15)19(16)20(18)22(40-25(26(28,29)30)27(31,32)33)24(39-14(3)36)23(21)38-13(2)35/h4-11,21-25H,1-3H3/t21-,22-,23+,24-/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate?
[(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate has a molecular weight of 572.45 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-2,4-diacetyloxy-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,2,3,4-tetrahydrobenzo[g]phenanthren-3-yl] acetate is sourced from PubChem (CID 11827929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).