methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate

C23H38O4 — CID 15215473

IUPACmethyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@H](OC(C)=O)C[C@H]12
InChIInChI=1S/C23H38O4/c1-15(12-21(25)26-7)8-10-22(5)16(2)9-11-23(6)17(3)13-19(14-20(22)23)27-18(4)24/h13,15-16,19-20H,8-12,14H2,1-7H3/t15-,16-,19+,20-,22+,23+/m1/s1
InChIKeyHMSKDAMSHDREQJ-GPCSPZKKSA-N
MW378.55 g/mol
LogP5.31
Rot. Bonds6

About methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate

methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate (PubChem CID 15215473) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate
PubChem CID15215473
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namemethyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@H](OC(C)=O)C[C@H]12
InChIInChI=1S/C23H38O4/c1-15(12-21(25)26-7)8-10-22(5)16(2)9-11-23(6)17(3)13-19(14-20(22)23)27-18(4)24/h13,15-16,19-20H,8-12,14H2,1-7H3/t15-,16-,19+,20-,22+,23+/m1/s1
InChIKeyHMSKDAMSHDREQJ-GPCSPZKKSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate (CID 15215473) is methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate is COC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@H](OC(C)=O)C[C@H]12.
What is the InChIKey of methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The InChIKey is HMSKDAMSHDREQJ-GPCSPZKKSA-N. The full InChI is InChI=1S/C23H38O4/c1-15(12-21(25)26-7)8-10-22(5)16(2)9-11-23(6)17(3)13-19(14-20(22)23)27-18(4)24/h13,15-16,19-20H,8-12,14H2,1-7H3/t15-,16-,19+,20-,22+,23+/m1/s1.
What are the key properties of methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate?
methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate has a molecular weight of 378.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 15215473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).