(2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid

C26H38O7 — CID 58821111

IUPAC(2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(C(=O)O)=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C26H38O7/c1-6-26(4,5)25(31)33-20-11-15(3)22(24(29)30)19-9-7-14(2)18(23(19)20)10-8-17-12-16(27)13-21(28)32-17/h7,9,14-18,20,23,27H,6,8,10-13H2,1-5H3,(H,29,30)/t14-,15+,16+,17+,18-,20-,23+/m0/s1
InChIKeyQBXHIFJLXJHOMB-JDJICZCDSA-N
MW462.58 g/mol
LogP4.04
Rot. Bonds7

About (2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid

(2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid (PubChem CID 58821111) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is (2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid
PubChem CID58821111
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name(2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(C(=O)O)=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C26H38O7/c1-6-26(4,5)25(31)33-20-11-15(3)22(24(29)30)19-9-7-14(2)18(23(19)20)10-8-17-12-16(27)13-21(28)32-17/h7,9,14-18,20,23,27H,6,8,10-13H2,1-5H3,(H,29,30)/t14-,15+,16+,17+,18-,20-,23+/m0/s1
InChIKeyQBXHIFJLXJHOMB-JDJICZCDSA-N
XLogP4.04
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid (CID 58821111) is (2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(C(=O)O)=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of (2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is QBXHIFJLXJHOMB-JDJICZCDSA-N. The full InChI is InChI=1S/C26H38O7/c1-6-26(4,5)25(31)33-20-11-15(3)22(24(29)30)19-9-7-14(2)18(23(19)20)10-8-17-12-16(27)13-21(28)32-17/h7,9,14-18,20,23,27H,6,8,10-13H2,1-5H3,(H,29,30)/t14-,15+,16+,17+,18-,20-,23+/m0/s1.
What are the key properties of (2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid?
(2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 462.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aR,5S,6S)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-2,3,4,4a,5,6-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 58821111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).