methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate

C23H34O6 — CID 14733544

IUPACmethyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate
SMILESC=C1C(=O)C(O)=C[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)OC)[C@H](C)[C@@H](OC(C)=O)C[C@]12C
InChIInChI=1S/C23H34O6/c1-13(10-20(26)28-7)8-9-22(5)14(2)18(29-16(4)24)12-23(6)15(3)21(27)17(25)11-19(22)23/h11,13-14,18-19,25H,3,8-10,12H2,1-2,4-7H3/t13-,14-,18+,19-,22+,23-/m1/s1
InChIKeyTXACPBSBGQDJJQ-BAINDKLWSA-N
MW406.52 g/mol
LogP4.15
Rot. Bonds6

About methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate

methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate (PubChem CID 14733544) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate
PubChem CID14733544
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Namemethyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate
SMILESC=C1C(=O)C(O)=C[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)OC)[C@H](C)[C@@H](OC(C)=O)C[C@]12C
InChIInChI=1S/C23H34O6/c1-13(10-20(26)28-7)8-9-22(5)14(2)18(29-16(4)24)12-23(6)15(3)21(27)17(25)11-19(22)23/h11,13-14,18-19,25H,3,8-10,12H2,1-2,4-7H3/t13-,14-,18+,19-,22+,23-/m1/s1
InChIKeyTXACPBSBGQDJJQ-BAINDKLWSA-N
XLogP4.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate (CID 14733544) is methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate is C=C1C(=O)C(O)=C[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)OC)[C@H](C)[C@@H](OC(C)=O)C[C@]12C.
What is the InChIKey of methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate?
The InChIKey is TXACPBSBGQDJJQ-BAINDKLWSA-N. The full InChI is InChI=1S/C23H34O6/c1-13(10-20(26)28-7)8-9-22(5)14(2)18(29-16(4)24)12-23(6)15(3)21(27)17(25)11-19(22)23/h11,13-14,18-19,25H,3,8-10,12H2,1-2,4-7H3/t13-,14-,18+,19-,22+,23-/m1/s1.
What are the key properties of methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate?
methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate has a molecular weight of 406.52 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-[(1R,2S,3S,4aS,8aR)-3-acetyloxy-7-hydroxy-1,2,4a-trimethyl-5-methylidene-6-oxo-2,3,4,8a-tetrahydronaphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 14733544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).