ethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate

C17H28O3 — CID 51353965

IUPACethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate
SMILESCCOC(=O)[C@]12C(=C(C)C)CC[C@@]1(C)CC(C)(C)[C@H]2O
InChIInChI=1S/C17H28O3/c1-7-20-14(19)17-12(11(2)3)8-9-16(17,6)10-15(4,5)13(17)18/h13,18H,7-10H2,1-6H3/t13-,16+,17-/m1/s1
InChIKeyNENIDILDZVTIOL-XOKHGSTOSA-N
MW280.41 g/mol
LogP3.46
Rot. Bonds2

About ethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate

ethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate (PubChem CID 51353965) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate
PubChem CID51353965
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate
SMILESCCOC(=O)[C@]12C(=C(C)C)CC[C@@]1(C)CC(C)(C)[C@H]2O
InChIInChI=1S/C17H28O3/c1-7-20-14(19)17-12(11(2)3)8-9-16(17,6)10-15(4,5)13(17)18/h13,18H,7-10H2,1-6H3/t13-,16+,17-/m1/s1
InChIKeyNENIDILDZVTIOL-XOKHGSTOSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate?
The IUPAC name of ethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate (CID 51353965) is ethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate?
The canonical SMILES for ethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate is CCOC(=O)[C@]12C(=C(C)C)CC[C@@]1(C)CC(C)(C)[C@H]2O.
What is the InChIKey of ethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate?
The InChIKey is NENIDILDZVTIOL-XOKHGSTOSA-N. The full InChI is InChI=1S/C17H28O3/c1-7-20-14(19)17-12(11(2)3)8-9-16(17,6)10-15(4,5)13(17)18/h13,18H,7-10H2,1-6H3/t13-,16+,17-/m1/s1.
What are the key properties of ethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate?
ethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,6aS)-4-hydroxy-5,5,6a-trimethyl-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate is sourced from PubChem (CID 51353965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).