2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate

C23H34O3 — CID 11462498

IUPAC2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate
SMILESCC1(C)CCC[C@]2(C)O[C@](C)(CCOC(=O)Cc3ccccc3)CC[C@@H]12
InChIInChI=1S/C23H34O3/c1-21(2)12-8-13-23(4)19(21)11-14-22(3,26-23)15-16-25-20(24)17-18-9-6-5-7-10-18/h5-7,9-10,19H,8,11-17H2,1-4H3/t19-,22-,23-/m0/s1
InChIKeyANZNBJHFEMEASN-VJBMBRPKSA-N
MW358.52 g/mol
LogP5.32
Rot. Bonds5

About 2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate

2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate (PubChem CID 11462498) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate.

Molecular Properties

Compound Name2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate
PubChem CID11462498
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate
SMILESCC1(C)CCC[C@]2(C)O[C@](C)(CCOC(=O)Cc3ccccc3)CC[C@@H]12
InChIInChI=1S/C23H34O3/c1-21(2)12-8-13-23(4)19(21)11-14-22(3,26-23)15-16-25-20(24)17-18-9-6-5-7-10-18/h5-7,9-10,19H,8,11-17H2,1-4H3/t19-,22-,23-/m0/s1
InChIKeyANZNBJHFEMEASN-VJBMBRPKSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate?
The IUPAC name of 2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate (CID 11462498) is 2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate.
What is the SMILES notation for 2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate?
The canonical SMILES for 2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate is CC1(C)CCC[C@]2(C)O[C@](C)(CCOC(=O)Cc3ccccc3)CC[C@@H]12.
What is the InChIKey of 2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate?
The InChIKey is ANZNBJHFEMEASN-VJBMBRPKSA-N. The full InChI is InChI=1S/C23H34O3/c1-21(2)12-8-13-23(4)19(21)11-14-22(3,26-23)15-16-25-20(24)17-18-9-6-5-7-10-18/h5-7,9-10,19H,8,11-17H2,1-4H3/t19-,22-,23-/m0/s1.
What are the key properties of 2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate?
2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate has a molecular weight of 358.52 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromen-2-yl]ethyl 2-phenylacetate is sourced from PubChem (CID 11462498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).