methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate

C19H32O5 — CID 14355063

IUPACmethyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC[C@@]1(C)OC(C)=O
InChIInChI=1S/C19H32O5/c1-12(20)24-19(5)10-7-13-17(2,3)15(21)8-9-18(13,4)14(19)11-16(22)23-6/h13-15,21H,7-11H2,1-6H3/t13-,14+,15+,18-,19+/m0/s1
InChIKeyNJDMJEZWTMJXFZ-DPMWRWFOSA-N
MW340.46 g/mol
LogP3.08
Rot. Bonds3

About methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate

methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate (PubChem CID 14355063) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate
PubChem CID14355063
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Namemethyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC[C@@]1(C)OC(C)=O
InChIInChI=1S/C19H32O5/c1-12(20)24-19(5)10-7-13-17(2,3)15(21)8-9-18(13,4)14(19)11-16(22)23-6/h13-15,21H,7-11H2,1-6H3/t13-,14+,15+,18-,19+/m0/s1
InChIKeyNJDMJEZWTMJXFZ-DPMWRWFOSA-N
XLogP3.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate (CID 14355063) is methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate is COC(=O)C[C@@H]1[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC[C@@]1(C)OC(C)=O.
What is the InChIKey of methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate?
The InChIKey is NJDMJEZWTMJXFZ-DPMWRWFOSA-N. The full InChI is InChI=1S/C19H32O5/c1-12(20)24-19(5)10-7-13-17(2,3)15(21)8-9-18(13,4)14(19)11-16(22)23-6/h13-15,21H,7-11H2,1-6H3/t13-,14+,15+,18-,19+/m0/s1.
What are the key properties of methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate?
methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate has a molecular weight of 340.46 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,4aR,6R,8aS)-2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetate is sourced from PubChem (CID 14355063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).