[(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate

C25H33ClO6 — CID 10961608

IUPAC[(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2C(C)(C)CC[C@@H]3OC(OC(=O)c4cccc(Cl)c4)[C@@]1(O)[C@@]32C
InChIInChI=1S/C25H33ClO6/c1-13-17-18(32-23(4,5)31-17)19-22(2,3)11-10-16-24(19,6)25(13,28)21(29-16)30-20(27)14-8-7-9-15(26)12-14/h7-9,12-13,16-19,21,28H,10-11H2,1-6H3/t13-,16+,17-,18-,19+,21?,24+,25-/m1/s1
InChIKeyQLISPWXISSQDNE-URPMQPPHSA-N
MW464.99 g/mol
LogP4.57
Rot. Bonds2

About [(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate

[(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate (PubChem CID 10961608) has the molecular formula C25H33ClO6 and a molecular weight of 464.99 g/mol. Its IUPAC name is [(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate
PubChem CID10961608
Molecular FormulaC25H33ClO6
Molecular Weight464.99 g/mol
Exact Mass464.20
IUPAC Name[(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2C(C)(C)CC[C@@H]3OC(OC(=O)c4cccc(Cl)c4)[C@@]1(O)[C@@]32C
InChIInChI=1S/C25H33ClO6/c1-13-17-18(32-23(4,5)31-17)19-22(2,3)11-10-16-24(19,6)25(13,28)21(29-16)30-20(27)14-8-7-9-15(26)12-14/h7-9,12-13,16-19,21,28H,10-11H2,1-6H3/t13-,16+,17-,18-,19+,21?,24+,25-/m1/s1
InChIKeyQLISPWXISSQDNE-URPMQPPHSA-N
XLogP4.57
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate?
The IUPAC name of [(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate (CID 10961608) is [(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate.
What is the SMILES notation for [(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate?
The canonical SMILES for [(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate is C[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2C(C)(C)CC[C@@H]3OC(OC(=O)c4cccc(Cl)c4)[C@@]1(O)[C@@]32C.
What is the InChIKey of [(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate?
The InChIKey is QLISPWXISSQDNE-URPMQPPHSA-N. The full InChI is InChI=1S/C25H33ClO6/c1-13-17-18(32-23(4,5)31-17)19-22(2,3)11-10-16-24(19,6)25(13,28)21(29-16)30-20(27)14-8-7-9-15(26)12-14/h7-9,12-13,16-19,21,28H,10-11H2,1-6H3/t13-,16+,17-,18-,19+,21?,24+,25-/m1/s1.
What are the key properties of [(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate?
[(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate has a molecular weight of 464.99 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,7R,8S,11S,15R)-8-hydroxy-4,4,7,14,14,15-hexamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-9-yl] 3-chlorobenzoate is sourced from PubChem (CID 10961608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).