hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate

C30H36O12 — CID 7163303

IUPAChexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
SMILESCOC(=O)[C@H]1Cc2c3c(c4c(c2C[C@H]1C(=O)OC)C[C@H](C(=O)OC)[C@H](C(=O)OC)C4)C[C@@H](C(=O)OC)[C@@H](C(=O)OC)C3
InChIInChI=1S/C30H36O12/c1-37-25(31)19-7-13-14(8-20(19)26(32)38-2)16-10-22(28(34)40-4)24(30(36)42-6)12-18(16)17-11-23(29(35)41-5)21(9-15(13)17)27(33)39-3/h19-24H,7-12H2,1-6H3/t19-,20+,21-,22-,23+,24+
InChIKeyNGBDEACOKBXKEI-MQLGOCQLSA-N
MW588.61 g/mol
LogP0.72
Rot. Bonds6

About hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate

hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate (PubChem CID 7163303) has the molecular formula C30H36O12 and a molecular weight of 588.61 g/mol. Its IUPAC name is hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
PubChem CID7163303
Molecular FormulaC30H36O12
Molecular Weight588.61 g/mol
Exact Mass588.22
IUPAC Namehexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
SMILESCOC(=O)[C@H]1Cc2c3c(c4c(c2C[C@H]1C(=O)OC)C[C@H](C(=O)OC)[C@H](C(=O)OC)C4)C[C@@H](C(=O)OC)[C@@H](C(=O)OC)C3
InChIInChI=1S/C30H36O12/c1-37-25(31)19-7-13-14(8-20(19)26(32)38-2)16-10-22(28(34)40-4)24(30(36)42-6)12-18(16)17-11-23(29(35)41-5)21(9-15(13)17)27(33)39-3/h19-24H,7-12H2,1-6H3/t19-,20+,21-,22-,23+,24+
InChIKeyNGBDEACOKBXKEI-MQLGOCQLSA-N
XLogP0.72
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate?
The IUPAC name of hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate (CID 7163303) is hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate.
What is the SMILES notation for hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate?
The canonical SMILES for hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate is COC(=O)[C@H]1Cc2c3c(c4c(c2C[C@H]1C(=O)OC)C[C@H](C(=O)OC)[C@H](C(=O)OC)C4)C[C@@H](C(=O)OC)[C@@H](C(=O)OC)C3.
What is the InChIKey of hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate?
The InChIKey is NGBDEACOKBXKEI-MQLGOCQLSA-N. The full InChI is InChI=1S/C30H36O12/c1-37-25(31)19-7-13-14(8-20(19)26(32)38-2)16-10-22(28(34)40-4)24(30(36)42-6)12-18(16)17-11-23(29(35)41-5)21(9-15(13)17)27(33)39-3/h19-24H,7-12H2,1-6H3/t19-,20+,21-,22-,23+,24+.
What are the key properties of hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate?
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate has a molecular weight of 588.61 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate is sourced from PubChem (CID 7163303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).