ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate

C24H32O3 — CID 51354261

IUPACethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate
SMILESC=C(C)C1=CC[C@@]2(C)CC(C)(C)[C@@H](OCc3ccccc3)[C@@]12C(=O)OCC
InChIInChI=1S/C24H32O3/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/h8-13,20H,2,7,14-16H2,1,3-6H3/t20-,23+,24-/m1/s1
InChIKeyNQEOAISLOQXICH-FGCOXFRFSA-N
MW368.52 g/mol
LogP5.46
Rot. Bonds6

About ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate

ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate (PubChem CID 51354261) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate
PubChem CID51354261
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Nameethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate
SMILESC=C(C)C1=CC[C@@]2(C)CC(C)(C)[C@@H](OCc3ccccc3)[C@@]12C(=O)OCC
InChIInChI=1S/C24H32O3/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/h8-13,20H,2,7,14-16H2,1,3-6H3/t20-,23+,24-/m1/s1
InChIKeyNQEOAISLOQXICH-FGCOXFRFSA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate?
The IUPAC name of ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate (CID 51354261) is ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate is C=C(C)C1=CC[C@@]2(C)CC(C)(C)[C@@H](OCc3ccccc3)[C@@]12C(=O)OCC.
What is the InChIKey of ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate?
The InChIKey is NQEOAISLOQXICH-FGCOXFRFSA-N. The full InChI is InChI=1S/C24H32O3/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/h8-13,20H,2,7,14-16H2,1,3-6H3/t20-,23+,24-/m1/s1.
What are the key properties of ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate?
ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate has a molecular weight of 368.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 51354261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).