(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol

C28H50O7 — CID 102331265

IUPAC(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol
SMILESCC[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C28H50O7/c1-8-23(29)17(3)25(31)19(5)27(33)21(7)28(34)20(6)26(32)18(4)24(30)16(2)14-35-15-22-12-10-9-11-13-22/h9-13,16-21,23-34H,8,14-15H2,1-7H3/t16-,17-,18+,19+,20-,21-,23-,24-,25+,26+,27-,28-/m1/s1
InChIKeyPLNTUEBOCORJCE-YBVUTJEYSA-N
MW498.70 g/mol
LogP2.60
Rot. Bonds16

About (2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol

(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol (PubChem CID 102331265) has the molecular formula C28H50O7 and a molecular weight of 498.70 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol
PubChem CID102331265
Molecular FormulaC28H50O7
Molecular Weight498.70 g/mol
Exact Mass498.36
IUPAC Name(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol
SMILESCC[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C28H50O7/c1-8-23(29)17(3)25(31)19(5)27(33)21(7)28(34)20(6)26(32)18(4)24(30)16(2)14-35-15-22-12-10-9-11-13-22/h9-13,16-21,23-34H,8,14-15H2,1-7H3/t16-,17-,18+,19+,20-,21-,23-,24-,25+,26+,27-,28-/m1/s1
InChIKeyPLNTUEBOCORJCE-YBVUTJEYSA-N
XLogP2.60
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 52.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol?
The IUPAC name of (2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol (CID 102331265) is (2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol.
What is the SMILES notation for (2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol?
The canonical SMILES for (2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol is CC[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)COCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol?
The InChIKey is PLNTUEBOCORJCE-YBVUTJEYSA-N. The full InChI is InChI=1S/C28H50O7/c1-8-23(29)17(3)25(31)19(5)27(33)21(7)28(34)20(6)26(32)18(4)24(30)16(2)14-35-15-22-12-10-9-11-13-22/h9-13,16-21,23-34H,8,14-15H2,1-7H3/t16-,17-,18+,19+,20-,21-,23-,24-,25+,26+,27-,28-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol?
(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol has a molecular weight of 498.70 g/mol, XLogP of 2.60, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol is sourced from PubChem (CID 102331265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).