ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate

C25H38O5 — CID 101243408

IUPACethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate
SMILESCCOC(=O)[C@]12CC=C[C@@H](C)[C@]1(O)C=C1[C@H]3OC(C)(C)O[C@H]3[C@H](C(C)C)[C@@]1(C)CC2
InChIInChI=1S/C25H38O5/c1-8-28-21(26)24-11-9-10-16(4)25(24,27)14-17-19-20(30-22(5,6)29-19)18(15(2)3)23(17,7)12-13-24/h9-10,14-16,18-20,27H,8,11-13H2,1-7H3/t16-,18+,19-,20+,23+,24-,25-/m1/s1
InChIKeyHAILHHPUHSJWRR-PGFWSEEESA-N
MW418.57 g/mol
LogP4.40
Rot. Bonds3

About ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate

ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate (PubChem CID 101243408) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate
PubChem CID101243408
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Nameethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate
SMILESCCOC(=O)[C@]12CC=C[C@@H](C)[C@]1(O)C=C1[C@H]3OC(C)(C)O[C@H]3[C@H](C(C)C)[C@@]1(C)CC2
InChIInChI=1S/C25H38O5/c1-8-28-21(26)24-11-9-10-16(4)25(24,27)14-17-19-20(30-22(5,6)29-19)18(15(2)3)23(17,7)12-13-24/h9-10,14-16,18-20,27H,8,11-13H2,1-7H3/t16-,18+,19-,20+,23+,24-,25-/m1/s1
InChIKeyHAILHHPUHSJWRR-PGFWSEEESA-N
XLogP4.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate?
The IUPAC name of ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate (CID 101243408) is ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate.
What is the SMILES notation for ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate?
The canonical SMILES for ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate is CCOC(=O)[C@]12CC=C[C@@H](C)[C@]1(O)C=C1[C@H]3OC(C)(C)O[C@H]3[C@H](C(C)C)[C@@]1(C)CC2.
What is the InChIKey of ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate?
The InChIKey is HAILHHPUHSJWRR-PGFWSEEESA-N. The full InChI is InChI=1S/C25H38O5/c1-8-28-21(26)24-11-9-10-16(4)25(24,27)14-17-19-20(30-22(5,6)29-19)18(15(2)3)23(17,7)12-13-24/h9-10,14-16,18-20,27H,8,11-13H2,1-7H3/t16-,18+,19-,20+,23+,24-,25-/m1/s1.
What are the key properties of ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate?
ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate has a molecular weight of 418.57 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,8R,11R,12R,13S,17R)-3-hydroxy-4,11,15,15-tetramethyl-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,5-diene-8-carboxylate is sourced from PubChem (CID 101243408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).