phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate

C20H18O4 — CID 154464837

IUPACphenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC1(C)OCC(C(=O)Oc2ccc3ccc4ccccc4c3c2)O1
InChIInChI=1S/C20H18O4/c1-20(2)22-12-18(24-20)19(21)23-15-10-9-14-8-7-13-5-3-4-6-16(13)17(14)11-15/h3-11,18H,12H2,1-2H3
InChIKeyMCLPGRDSFRGNHK-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.05
Rot. Bonds2

About phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate

phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 154464837) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namephenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID154464837
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Namephenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC1(C)OCC(C(=O)Oc2ccc3ccc4ccccc4c3c2)O1
InChIInChI=1S/C20H18O4/c1-20(2)22-12-18(24-20)19(21)23-15-10-9-14-8-7-13-5-3-4-6-16(13)17(14)11-15/h3-11,18H,12H2,1-2H3
InChIKeyMCLPGRDSFRGNHK-UHFFFAOYSA-N
XLogP4.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dimethyl-(4,5-13C2)1,3-dioxolane-4-carboxylate
CID 169439042
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7926832
[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19039019
naphthalen-2-yl (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888676
naphthalen-2-yl (1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11888673
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]naphthalene-2-sulfonic acid
CID 19742972
naphthalen-2-yl (1S,2R,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 124762801
phenanthren-3-yl 2-morpholin-4-ylacetate
CID 150233502
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
(12-oxobenzo[a]xanthen-10-yl) acetate
CID 135193706

Frequently Asked Questions

What is the IUPAC name of phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 154464837) is phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate is CC1(C)OCC(C(=O)Oc2ccc3ccc4ccccc4c3c2)O1.
What is the InChIKey of phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is MCLPGRDSFRGNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-20(2)22-12-18(24-20)19(21)23-15-10-9-14-8-7-13-5-3-4-6-16(13)17(14)11-15/h3-11,18H,12H2,1-2H3.
What are the key properties of phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthren-3-yl 2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 154464837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).