ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate

C17H26O3 — CID 11500104

IUPACethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C17H26O3/c1-4-20-16(19)10-7-12(2)13-8-9-14-15(18)6-5-11-17(13,14)3/h7,10,12-14H,4-6,8-9,11H2,1-3H3/b10-7+/t12-,13-,14+,17-/m1/s1
InChIKeyRYICTRXUKHZITF-NITJZEEVSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds4

About ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate

ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate (PubChem CID 11500104) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate
PubChem CID11500104
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C17H26O3/c1-4-20-16(19)10-7-12(2)13-8-9-14-15(18)6-5-11-17(13,14)3/h7,10,12-14H,4-6,8-9,11H2,1-3H3/b10-7+/t12-,13-,14+,17-/m1/s1
InChIKeyRYICTRXUKHZITF-NITJZEEVSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate with MolForge

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Related Compounds

4-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 52942511
Chapecoderin C
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[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate
CID 122181845
methyl (E,6R)-2-methyl-4-oxo-6-[(5R,9S,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate
CID 13820723
Jiangxienone
CID 71472154
ethyl (2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]acetate
CID 118730648
ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate
CID 166628768
Lanosta-7,24-dien-26-oic acid, 3-oxo-, methyl ester, (13alpha,14beta,1 7alpha,20S,24E)-
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[(2E)-2-[(8S,8aR)-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene]propyl] acetate
CID 14830794
[(2Z)-2-[(8S,8aR)-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene]propyl] acetate
CID 14830795
[(2E)-2-[(8S,8aR)-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydro-1H-naphthalen-2-ylidene]propyl] (Z)-2-methylbut-2-enoate
CID 101928816
Chaxine C
CID 139586023

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate (CID 11500104) is ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate is CCOC(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate?
The InChIKey is RYICTRXUKHZITF-NITJZEEVSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-20-16(19)10-7-12(2)13-8-9-14-15(18)6-5-11-17(13,14)3/h7,10,12-14H,4-6,8-9,11H2,1-3H3/b10-7+/t12-,13-,14+,17-/m1/s1.
What are the key properties of ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate?
ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoate is sourced from PubChem (CID 11500104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).