ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate

C25H40O6 — CID 11697830

IUPACethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate
SMILESCCOC(=O)CC1(O)CC[C@@]2(C)CC[C@@]3(C)C(=C[C@@H]2O1)[C@H]1OC(C)(C)O[C@H]1[C@@H]3C(C)C
InChIInChI=1S/C25H40O6/c1-8-28-18(26)14-25(27)12-10-23(6)9-11-24(7)16(13-17(23)29-25)20-21(19(24)15(2)3)31-22(4,5)30-20/h13,15,17,19-21,27H,8-12,14H2,1-7H3/t17-,19-,20+,21-,23+,24-,25?/m0/s1
InChIKeyJWAVYCDOGYUDON-BXEXAYHQSA-N
MW436.59 g/mol
LogP4.35
Rot. Bonds4

About ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate

ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate (PubChem CID 11697830) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate
PubChem CID11697830
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Nameethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate
SMILESCCOC(=O)CC1(O)CC[C@@]2(C)CC[C@@]3(C)C(=C[C@@H]2O1)[C@H]1OC(C)(C)O[C@H]1[C@@H]3C(C)C
InChIInChI=1S/C25H40O6/c1-8-28-18(26)14-25(27)12-10-23(6)9-11-24(7)16(13-17(23)29-25)20-21(19(24)15(2)3)31-22(4,5)30-20/h13,15,17,19-21,27H,8-12,14H2,1-7H3/t17-,19-,20+,21-,23+,24-,25?/m0/s1
InChIKeyJWAVYCDOGYUDON-BXEXAYHQSA-N
XLogP4.35
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate?
The IUPAC name of ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate (CID 11697830) is ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate is CCOC(=O)CC1(O)CC[C@@]2(C)CC[C@@]3(C)C(=C[C@@H]2O1)[C@H]1OC(C)(C)O[C@H]1[C@@H]3C(C)C.
What is the InChIKey of ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate?
The InChIKey is JWAVYCDOGYUDON-BXEXAYHQSA-N. The full InChI is InChI=1S/C25H40O6/c1-8-28-18(26)14-25(27)12-10-23(6)9-11-24(7)16(13-17(23)29-25)20-21(19(24)15(2)3)31-22(4,5)30-20/h13,15,17,19-21,27H,8-12,14H2,1-7H3/t17-,19-,20+,21-,23+,24-,25?/m0/s1.
What are the key properties of ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate?
ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate has a molecular weight of 436.59 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,8R,11R,12R,13S,17R)-5-hydroxy-8,11,15,15-tetramethyl-12-propan-2-yl-4,14,16-trioxatetracyclo[9.6.0.03,8.013,17]heptadec-1-en-5-yl]acetate is sourced from PubChem (CID 11697830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).