(10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate

C30H35NO4 — CID 174181867

IUPAC(10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate
SMILESCC1C2(C)CCC1(C)C1(C)C3NC(C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C21C
InChIInChI=1S/C30H35NO4/c1-18-27(2)16-17-28(18,3)30(5)24-22(35-26(33)20-14-10-7-11-15-20)21(23(31-24)29(27,30)4)34-25(32)19-12-8-6-9-13-19/h6-15,18,21-24,31H,16-17H2,1-5H3
InChIKeyLZAPAVPJODTORL-UHFFFAOYSA-N
MW473.61 g/mol
LogP5.26
Rot. Bonds4

About (10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate

(10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate (PubChem CID 174181867) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is (10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate.

Molecular Properties

Compound Name(10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate
PubChem CID174181867
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name(10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate
SMILESCC1C2(C)CCC1(C)C1(C)C3NC(C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C21C
InChIInChI=1S/C30H35NO4/c1-18-27(2)16-17-28(18,3)30(5)24-22(35-26(33)20-14-10-7-11-15-20)21(23(31-24)29(27,30)4)34-25(32)19-12-8-6-9-13-19/h6-15,18,21-24,31H,16-17H2,1-5H3
InChIKeyLZAPAVPJODTORL-UHFFFAOYSA-N
XLogP5.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
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CID 11090365
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
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CID 58572330
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
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Frequently Asked Questions

What is the IUPAC name of (10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate?
The IUPAC name of (10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate (CID 174181867) is (10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate.
What is the SMILES notation for (10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate?
The canonical SMILES for (10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate is CC1C2(C)CCC1(C)C1(C)C3NC(C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C21C.
What is the InChIKey of (10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate?
The InChIKey is LZAPAVPJODTORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-18-27(2)16-17-28(18,3)30(5)24-22(35-26(33)20-14-10-7-11-15-20)21(23(31-24)29(27,30)4)34-25(32)19-12-8-6-9-13-19/h6-15,18,21-24,31H,16-17H2,1-5H3.
What are the key properties of (10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate?
(10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate has a molecular weight of 473.61 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-benzoyloxy-2,3,6,7,12-pentamethyl-11-azatetracyclo[6.2.1.13,6.02,7]dodecan-9-yl) benzoate is sourced from PubChem (CID 174181867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).