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

C24H34O3 — CID 51354259

IUPACethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-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]2OCc1ccccc1
InChIInChI=1S/C24H34O3/c1-7-26-21(25)24-19(17(2)3)13-14-23(24,6)16-22(4,5)20(24)27-15-18-11-9-8-10-12-18/h8-12,20H,7,13-16H2,1-6H3/t20-,23+,24-/m1/s1
InChIKeyQSMKTXVWSKDFEF-FGCOXFRFSA-N
MW370.53 g/mol
LogP5.69
Rot. Bonds5

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

ethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate (PubChem CID 51354259) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is ethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate
PubChem CID51354259
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Nameethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-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]2OCc1ccccc1
InChIInChI=1S/C24H34O3/c1-7-26-21(25)24-19(17(2)3)13-14-23(24,6)16-22(4,5)20(24)27-15-18-11-9-8-10-12-18/h8-12,20H,7,13-16H2,1-6H3/t20-,23+,24-/m1/s1
InChIKeyQSMKTXVWSKDFEF-FGCOXFRFSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.69
H-Bond Donors ≤ 50
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)-5,5,6a-trimethyl-4-phenylmethoxy-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate?
The IUPAC name of ethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate (CID 51354259) is ethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate?
The canonical SMILES for ethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-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]2OCc1ccccc1.
What is the InChIKey of ethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate?
The InChIKey is QSMKTXVWSKDFEF-FGCOXFRFSA-N. The full InChI is InChI=1S/C24H34O3/c1-7-26-21(25)24-19(17(2)3)13-14-23(24,6)16-22(4,5)20(24)27-15-18-11-9-8-10-12-18/h8-12,20H,7,13-16H2,1-6H3/t20-,23+,24-/m1/s1.
What are the key properties of ethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate?
ethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate has a molecular weight of 370.53 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate is sourced from PubChem (CID 51354259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).