(4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

C21H34O4 — CID 11508562

IUPAC(4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESCO[C@H]1C[C@H](CC[C@@]2(C)[C@H](C)CC[C@@]3(C)C(C(=O)O)=CCC[C@H]23)CO1
InChIInChI=1S/C21H34O4/c1-14-8-10-21(3)16(19(22)23)6-5-7-17(21)20(14,2)11-9-15-12-18(24-4)25-13-15/h6,14-15,17-18H,5,7-13H2,1-4H3,(H,22,23)/t14-,15+,17-,18-,20+,21+/m1/s1
InChIKeyAGZLUBWOHWIZBV-WMPOZFHUSA-N
MW350.50 g/mol
LogP4.64
Rot. Bonds5

About (4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

(4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (PubChem CID 11508562) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID11508562
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESCO[C@H]1C[C@H](CC[C@@]2(C)[C@H](C)CC[C@@]3(C)C(C(=O)O)=CCC[C@H]23)CO1
InChIInChI=1S/C21H34O4/c1-14-8-10-21(3)16(19(22)23)6-5-7-17(21)20(14,2)11-9-15-12-18(24-4)25-13-15/h6,14-15,17-18H,5,7-13H2,1-4H3,(H,22,23)/t14-,15+,17-,18-,20+,21+/m1/s1
InChIKeyAGZLUBWOHWIZBV-WMPOZFHUSA-N
XLogP4.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (CID 11508562) is (4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is CO[C@H]1C[C@H](CC[C@@]2(C)[C@H](C)CC[C@@]3(C)C(C(=O)O)=CCC[C@H]23)CO1.
What is the InChIKey of (4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is AGZLUBWOHWIZBV-WMPOZFHUSA-N. The full InChI is InChI=1S/C21H34O4/c1-14-8-10-21(3)16(19(22)23)6-5-7-17(21)20(14,2)11-9-15-12-18(24-4)25-13-15/h6,14-15,17-18H,5,7-13H2,1-4H3,(H,22,23)/t14-,15+,17-,18-,20+,21+/m1/s1.
What are the key properties of (4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
(4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 350.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6R,8aR)-5-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11508562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).