5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid

C22H34O5 — CID 56776332

IUPAC5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(=O)O[C@@H]1C(=O)C(C)=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C12
InChIInChI=1S/C22H34O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,19-20H,7-12H2,1-6H3,(H,24,25)/t13?,19-,20?,22-/m1/s1
InChIKeyXGQQRJZRTBKBRM-APTQHQDLSA-N
MW378.51 g/mol
LogP4.54
Rot. Bonds6

About 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid

5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 56776332) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid
PubChem CID56776332
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC(=O)O[C@@H]1C(=O)C(C)=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C12
InChIInChI=1S/C22H34O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,19-20H,7-12H2,1-6H3,(H,24,25)/t13?,19-,20?,22-/m1/s1
InChIKeyXGQQRJZRTBKBRM-APTQHQDLSA-N
XLogP4.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid (CID 56776332) is 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid is CC(=O)O[C@@H]1C(=O)C(C)=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C12.
What is the InChIKey of 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is XGQQRJZRTBKBRM-APTQHQDLSA-N. The full InChI is InChI=1S/C22H34O5/c1-13(12-17(24)25)8-9-16-14(2)18(26)19(27-15(3)23)20-21(4,5)10-7-11-22(16,20)6/h13,19-20H,7-12H2,1-6H3,(H,24,25)/t13?,19-,20?,22-/m1/s1.
What are the key properties of 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid?
5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 378.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 56776332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).