(1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one

C30H50O4 — CID 53323547

IUPAC(1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)OC(C)(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C30H50O4/c1-25(2,32)23-13-18-30(8,33-23)20-11-16-28(6)19(20)9-10-22-27(5)15-14-24(31)34-26(3,4)21(27)12-17-29(22,28)7/h19-23,32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,27+,28-,29-,30-/m1/s1
InChIKeyZHWDSUNHEWADAB-UJTCPHDRSA-N
MW474.73 g/mol
LogP6.68
Rot. Bonds2

About (1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one

(1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one (PubChem CID 53323547) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one.

Molecular Properties

Compound Name(1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one
PubChem CID53323547
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)OC(C)(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C30H50O4/c1-25(2,32)23-13-18-30(8,33-23)20-11-16-28(6)19(20)9-10-22-27(5)15-14-24(31)34-26(3,4)21(27)12-17-29(22,28)7/h19-23,32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,27+,28-,29-,30-/m1/s1
InChIKeyZHWDSUNHEWADAB-UJTCPHDRSA-N
XLogP6.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one?
The IUPAC name of (1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one (CID 53323547) is (1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one.
What is the SMILES notation for (1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one?
The canonical SMILES for (1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one is CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)OC(C)(C)[C@@H]4CC[C@]23C)O1.
What is the InChIKey of (1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one?
The InChIKey is ZHWDSUNHEWADAB-UJTCPHDRSA-N. The full InChI is InChI=1S/C30H50O4/c1-25(2,32)23-13-18-30(8,33-23)20-11-16-28(6)19(20)9-10-22-27(5)15-14-24(31)34-26(3,4)21(27)12-17-29(22,28)7/h19-23,32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,27+,28-,29-,30-/m1/s1.
What are the key properties of (1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one?
(1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one has a molecular weight of 474.73 g/mol, XLogP of 6.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one is sourced from PubChem (CID 53323547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).