(2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate

C22H31O4- — CID 11898857

IUPAC(2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate
SMILESC[C@@H](C(=O)[O-])[C@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H]5CC[C@]4(C)[C@@]3(O5)C(=O)C[C@]12C
InChIInChI=1S/C22H32O4/c1-12(19(24)25)15-6-7-16-17-5-4-13-10-14-8-9-21(13,3)22(17,26-14)18(23)11-20(15,16)2/h12-17H,4-11H2,1-3H3,(H,24,25)/p-1/t12-,13-,14-,15-,16+,17-,20-,21+,22+/m1/s1
InChIKeyOAZITJUUAWYFTF-NEJAQZBNSA-M
MW359.49 g/mol
LogP2.73
Rot. Bonds2

About (2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate

(2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate (PubChem CID 11898857) has the molecular formula C22H31O4- and a molecular weight of 359.49 g/mol. Its IUPAC name is (2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate.

Molecular Properties

Compound Name(2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate
PubChem CID11898857
Molecular FormulaC22H31O4-
Molecular Weight359.49 g/mol
Exact Mass359.22
IUPAC Name(2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate
SMILESC[C@@H](C(=O)[O-])[C@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H]5CC[C@]4(C)[C@@]3(O5)C(=O)C[C@]12C
InChIInChI=1S/C22H32O4/c1-12(19(24)25)15-6-7-16-17-5-4-13-10-14-8-9-21(13,3)22(17,26-14)18(23)11-20(15,16)2/h12-17H,4-11H2,1-3H3,(H,24,25)/p-1/t12-,13-,14-,15-,16+,17-,20-,21+,22+/m1/s1
InChIKeyOAZITJUUAWYFTF-NEJAQZBNSA-M
XLogP2.73
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate?
The IUPAC name of (2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate (CID 11898857) is (2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate.
What is the SMILES notation for (2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate?
The canonical SMILES for (2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate is C[C@@H](C(=O)[O-])[C@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@H]5CC[C@]4(C)[C@@]3(O5)C(=O)C[C@]12C.
What is the InChIKey of (2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate?
The InChIKey is OAZITJUUAWYFTF-NEJAQZBNSA-M. The full InChI is InChI=1S/C22H32O4/c1-12(19(24)25)15-6-7-16-17-5-4-13-10-14-8-9-21(13,3)22(17,26-14)18(23)11-20(15,16)2/h12-17H,4-11H2,1-3H3,(H,24,25)/p-1/t12-,13-,14-,15-,16+,17-,20-,21+,22+/m1/s1.
What are the key properties of (2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate?
(2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate has a molecular weight of 359.49 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,4S,5R,8S,9R,12R,14R,17S)-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]propanoate is sourced from PubChem (CID 11898857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).