(3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one

C31H50O3 — CID 162872597

IUPAC(3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one
SMILESCO[C@@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)C[C@@H]5C[C@@H](C)C(=O)O5)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C31H50O3/c1-19(16-21-17-20(2)26(32)34-21)22-10-12-29(6)24-9-8-23-27(3,4)25(33-7)11-13-30(23)18-31(24,30)15-14-28(22,29)5/h19-25H,8-18H2,1-7H3/t19-,20-,21-,22-,23+,24+,25-,28-,29+,30-,31+/m1/s1
InChIKeyCHKLCIOPOJVAIZ-UEBAJCCYSA-N
MW470.74 g/mol
LogP7.42
Rot. Bonds4

About (3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one

(3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one (PubChem CID 162872597) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is (3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one
PubChem CID162872597
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name(3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one
SMILESCO[C@@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)C[C@@H]5C[C@@H](C)C(=O)O5)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C
InChIInChI=1S/C31H50O3/c1-19(16-21-17-20(2)26(32)34-21)22-10-12-29(6)24-9-8-23-27(3,4)25(33-7)11-13-30(23)18-31(24,30)15-14-28(22,29)5/h19-25H,8-18H2,1-7H3/t19-,20-,21-,22-,23+,24+,25-,28-,29+,30-,31+/m1/s1
InChIKeyCHKLCIOPOJVAIZ-UEBAJCCYSA-N
XLogP7.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one?
The IUPAC name of (3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one (CID 162872597) is (3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one?
The canonical SMILES for (3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one is CO[C@@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)C[C@@H]5C[C@@H](C)C(=O)O5)CC[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C.
What is the InChIKey of (3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one?
The InChIKey is CHKLCIOPOJVAIZ-UEBAJCCYSA-N. The full InChI is InChI=1S/C31H50O3/c1-19(16-21-17-20(2)26(32)34-21)22-10-12-29(6)24-9-8-23-27(3,4)25(33-7)11-13-30(23)18-31(24,30)15-14-28(22,29)5/h19-25H,8-18H2,1-7H3/t19-,20-,21-,22-,23+,24+,25-,28-,29+,30-,31+/m1/s1.
What are the key properties of (3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one?
(3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one has a molecular weight of 470.74 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[(2R)-2-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]propyl]-3-methyloxolan-2-one is sourced from PubChem (CID 162872597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).