ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate

C17H26O4 — CID 155773640

IUPACethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1
InChIInChI=1S/C17H26O4/c1-5-21-15(20)11(2)13-6-8-16(4)9-7-14(19)17(16,10-13)12(3)18/h13-14,19H,2,5-10H2,1,3-4H3/t13-,14+,16+,17+/m1/s1
InChIKeyCLZBQXKBQTXXET-OHFALNGGSA-N
MW294.39 g/mol
LogP2.64
Rot. Bonds4

About ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate

ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 155773640) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate
PubChem CID155773640
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1
InChIInChI=1S/C17H26O4/c1-5-21-15(20)11(2)13-6-8-16(4)9-7-14(19)17(16,10-13)12(3)18/h13-14,19H,2,5-10H2,1,3-4H3/t13-,14+,16+,17+/m1/s1
InChIKeyCLZBQXKBQTXXET-OHFALNGGSA-N
XLogP2.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate (CID 155773640) is ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1.
What is the InChIKey of ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate?
The InChIKey is CLZBQXKBQTXXET-OHFALNGGSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-21-15(20)11(2)13-6-8-16(4)9-7-14(19)17(16,10-13)12(3)18/h13-14,19H,2,5-10H2,1,3-4H3/t13-,14+,16+,17+/m1/s1.
What are the key properties of ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate?
ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 294.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 155773640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).