[(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate

C20H30O5 — CID 11681825

IUPAC[(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate
SMILESC=C1CC[C@H](O)[C@@]2(C)CC[C@@H](C(C)=O)[C@@H](OC(=O)/C=C/C(C)(C)O)[C@H]12
InChIInChI=1S/C20H30O5/c1-12-6-7-15(22)20(5)11-8-14(13(2)21)18(17(12)20)25-16(23)9-10-19(3,4)24/h9-10,14-15,17-18,22,24H,1,6-8,11H2,2-5H3/b10-9+/t14-,15-,17-,18+,20+/m0/s1
InChIKeyWZTNCEBBCFHTOP-NQKIYUNRSA-N
MW350.46 g/mol
LogP2.56
Rot. Bonds4

About [(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate

[(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate (PubChem CID 11681825) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate.

Molecular Properties

Compound Name[(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate
PubChem CID11681825
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name[(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate
SMILESC=C1CC[C@H](O)[C@@]2(C)CC[C@@H](C(C)=O)[C@@H](OC(=O)/C=C/C(C)(C)O)[C@H]12
InChIInChI=1S/C20H30O5/c1-12-6-7-15(22)20(5)11-8-14(13(2)21)18(17(12)20)25-16(23)9-10-19(3,4)24/h9-10,14-15,17-18,22,24H,1,6-8,11H2,2-5H3/b10-9+/t14-,15-,17-,18+,20+/m0/s1
InChIKeyWZTNCEBBCFHTOP-NQKIYUNRSA-N
XLogP2.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate?
The IUPAC name of [(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate (CID 11681825) is [(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate.
What is the SMILES notation for [(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate?
The canonical SMILES for [(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate is C=C1CC[C@H](O)[C@@]2(C)CC[C@@H](C(C)=O)[C@@H](OC(=O)/C=C/C(C)(C)O)[C@H]12.
What is the InChIKey of [(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate?
The InChIKey is WZTNCEBBCFHTOP-NQKIYUNRSA-N. The full InChI is InChI=1S/C20H30O5/c1-12-6-7-15(22)20(5)11-8-14(13(2)21)18(17(12)20)25-16(23)9-10-19(3,4)24/h9-10,14-15,17-18,22,24H,1,6-8,11H2,2-5H3/b10-9+/t14-,15-,17-,18+,20+/m0/s1.
What are the key properties of [(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate?
[(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate has a molecular weight of 350.46 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aS,5S,8aR)-2-acetyl-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate is sourced from PubChem (CID 11681825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).