6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C21H21ClO4 — CID 67361716

IUPAC6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCC1(C)OC[C@H](COc2cccc3c2CCc2cc(Cl)ccc2C3=O)O1
InChIInChI=1S/C21H21ClO4/c1-21(2)25-12-15(26-21)11-24-19-5-3-4-18-17(19)8-6-13-10-14(22)7-9-16(13)20(18)23/h3-5,7,9-10,15H,6,8,11-12H2,1-2H3/t15-/m0/s1
InChIKeyMDFUBIZFVLKZQT-HNNXBMFYSA-N
MW372.85 g/mol
LogP4.20
Rot. Bonds3

About 6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 67361716) has the molecular formula C21H21ClO4 and a molecular weight of 372.85 g/mol. Its IUPAC name is 6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID67361716
Molecular FormulaC21H21ClO4
Molecular Weight372.85 g/mol
Exact Mass372.11
IUPAC Name6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCC1(C)OC[C@H](COc2cccc3c2CCc2cc(Cl)ccc2C3=O)O1
InChIInChI=1S/C21H21ClO4/c1-21(2)25-12-15(26-21)11-24-19-5-3-4-18-17(19)8-6-13-10-14(22)7-9-16(13)20(18)23/h3-5,7,9-10,15H,6,8,11-12H2,1-2H3/t15-/m0/s1
InChIKeyMDFUBIZFVLKZQT-HNNXBMFYSA-N
XLogP4.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 67361716) is 6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is CC1(C)OC[C@H](COc2cccc3c2CCc2cc(Cl)ccc2C3=O)O1.
What is the InChIKey of 6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is MDFUBIZFVLKZQT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21ClO4/c1-21(2)25-12-15(26-21)11-24-19-5-3-4-18-17(19)8-6-13-10-14(22)7-9-16(13)20(18)23/h3-5,7,9-10,15H,6,8,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 372.85 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 67361716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).