5-[2-(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 162872595

IUPAC5-[2-(6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-3-methyloxolan-2-one
SMILESCOC1CCC23CC24CCC2(C)C(C(C)CC5CC(C)C(=O)O5)CCC2(C)C4CCC3C1(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
InChIKeyCHKLCIOPOJVAIZ-UHFFFAOYSA-N
MW470.74 g/mol
LogP7.42
Rot. Bonds4

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

5-[2-(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 162872595) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 5-[2-(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 Name5-[2-(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 CID162872595
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name5-[2-(6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-3-methyloxolan-2-one
SMILESCOC1CCC23CC24CCC2(C)C(C(C)CC5CC(C)C(=O)O5)CCC2(C)C4CCC3C1(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
InChIKeyCHKLCIOPOJVAIZ-UHFFFAOYSA-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 5-[2-(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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Related Compounds

[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14807607
15-(4-ethyl-6-methyl-5-methylideneheptan-2-yl)-6-methoxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 162854016
[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162932878
(1S,3R,6S,8R,11S,12S,15R,16R)-6-methoxy-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 101297746
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] formate
CID 101130233
(4R)-4-[(3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223482
[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14060399
(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223563
(4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 25126356
15-(5,6-dimethylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 91444391
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(1S)-1-[(2R,4S)-4-acetyloxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 10650169
[(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22211597

Frequently Asked Questions

What is the IUPAC name of 5-[2-(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 5-[2-(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 162872595) is 5-[2-(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 5-[2-(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 5-[2-(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 COC1CCC23CC24CCC2(C)C(C(C)CC5CC(C)C(=O)O5)CCC2(C)C4CCC3C1(C)C.
What is the InChIKey of 5-[2-(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-UHFFFAOYSA-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.
What are the key properties of 5-[2-(6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-3-methyloxolan-2-one?
5-[2-(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 5-[2-(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 162872595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).