ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate

C19H32O3 — CID 18523713

IUPACethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate
SMILESCCOC(=O)C[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIInChI=1S/C19H32O3/c1-5-22-15(21)11-14(20)17-12-7-8-13-16(12)18(2,3)9-6-10-19(13,17)4/h12-14,16-17,20H,5-11H2,1-4H3/t12-,13+,14-,16-,17+,19-/m0/s1
InChIKeyNMZLYBWERUDIAK-BYLKTKSFSA-N
MW308.46 g/mol
LogP3.79
Rot. Bonds4

About ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate

ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate (PubChem CID 18523713) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate
PubChem CID18523713
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Nameethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate
SMILESCCOC(=O)C[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIInChI=1S/C19H32O3/c1-5-22-15(21)11-14(20)17-12-7-8-13-16(12)18(2,3)9-6-10-19(13,17)4/h12-14,16-17,20H,5-11H2,1-4H3/t12-,13+,14-,16-,17+,19-/m0/s1
InChIKeyNMZLYBWERUDIAK-BYLKTKSFSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate?
The IUPAC name of ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate (CID 18523713) is ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate?
The canonical SMILES for ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate is CCOC(=O)C[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C.
What is the InChIKey of ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate?
The InChIKey is NMZLYBWERUDIAK-BYLKTKSFSA-N. The full InChI is InChI=1S/C19H32O3/c1-5-22-15(21)11-14(20)17-12-7-8-13-16(12)18(2,3)9-6-10-19(13,17)4/h12-14,16-17,20H,5-11H2,1-4H3/t12-,13+,14-,16-,17+,19-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate?
ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate has a molecular weight of 308.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxy-3-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]propanoate is sourced from PubChem (CID 18523713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).