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

C23H36O5 — CID 162922617

IUPACmethyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)CCC1=C(C)C(=O)[C@@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C23H36O5/c1-14(13-18(25)27-7)9-10-17-15(2)19(26)20(28-16(3)24)21-22(4,5)11-8-12-23(17,21)6/h14,20-21H,8-13H2,1-7H3/t14-,20-,21-,23-/m1/s1
InChIKeySOEWGIQQJIQOBD-LXFFLYQHSA-N
MW392.54 g/mol
LogP4.63
Rot. Bonds6

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

methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate (PubChem CID 162922617) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate
PubChem CID162922617
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namemethyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)CCC1=C(C)C(=O)[C@@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C23H36O5/c1-14(13-18(25)27-7)9-10-17-15(2)19(26)20(28-16(3)24)21-22(4,5)11-8-12-23(17,21)6/h14,20-21H,8-13H2,1-7H3/t14-,20-,21-,23-/m1/s1
InChIKeySOEWGIQQJIQOBD-LXFFLYQHSA-N
XLogP4.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate (CID 162922617) is methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate is COC(=O)C[C@H](C)CCC1=C(C)C(=O)[C@@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate?
The InChIKey is SOEWGIQQJIQOBD-LXFFLYQHSA-N. The full InChI is InChI=1S/C23H36O5/c1-14(13-18(25)27-7)9-10-17-15(2)19(26)20(28-16(3)24)21-22(4,5)11-8-12-23(17,21)6/h14,20-21H,8-13H2,1-7H3/t14-,20-,21-,23-/m1/s1.
What are the key properties of methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate?
methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate has a molecular weight of 392.54 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-[(4S,4aR,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 162922617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).