(10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

C21H21FO3 — CID 11530211

IUPAC(10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
SMILESCC1(C)OC[C@@H](C[C@@H]2C(=O)c3cc(F)ccc3Cc3ccccc32)O1
InChIInChI=1S/C21H21FO3/c1-21(2)24-12-16(25-21)11-19-17-6-4-3-5-13(17)9-14-7-8-15(22)10-18(14)20(19)23/h3-8,10,16,19H,9,11-12H2,1-2H3/t16-,19+/m1/s1
InChIKeyGZVDCEFZGMFEFK-APWZRJJASA-N
MW340.39 g/mol
LogP4.24
Rot. Bonds2

About (10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one

(10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one (PubChem CID 11530211) has the molecular formula C21H21FO3 and a molecular weight of 340.39 g/mol. Its IUPAC name is (10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one.

Molecular Properties

Compound Name(10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
PubChem CID11530211
Molecular FormulaC21H21FO3
Molecular Weight340.39 g/mol
Exact Mass340.15
IUPAC Name(10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one
SMILESCC1(C)OC[C@@H](C[C@@H]2C(=O)c3cc(F)ccc3Cc3ccccc32)O1
InChIInChI=1S/C21H21FO3/c1-21(2)24-12-16(25-21)11-19-17-6-4-3-5-13(17)9-14-7-8-15(22)10-18(14)20(19)23/h3-8,10,16,19H,9,11-12H2,1-2H3/t16-,19+/m1/s1
InChIKeyGZVDCEFZGMFEFK-APWZRJJASA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
The IUPAC name of (10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one (CID 11530211) is (10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one.
What is the SMILES notation for (10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
The canonical SMILES for (10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one is CC1(C)OC[C@@H](C[C@@H]2C(=O)c3cc(F)ccc3Cc3ccccc32)O1.
What is the InChIKey of (10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
The InChIKey is GZVDCEFZGMFEFK-APWZRJJASA-N. The full InChI is InChI=1S/C21H21FO3/c1-21(2)24-12-16(25-21)11-19-17-6-4-3-5-13(17)9-14-7-8-15(22)10-18(14)20(19)23/h3-8,10,16,19H,9,11-12H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of (10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one?
(10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one has a molecular weight of 340.39 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-fluorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-one is sourced from PubChem (CID 11530211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).