(1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione

C28H38O5 — CID 156582808

IUPAC(1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione
SMILESCC[C@H]1C[C@@]23OC(=O)C4=C2O[C@](C)(/C=C(/C)CC/C=C(/C)[C@H](OC)CC4=O)C[C@@]3(C)C=C1C
InChIInChI=1S/C28H38O5/c1-8-20-15-28-24-23(25(30)33-28)21(29)12-22(31-7)18(3)11-9-10-17(2)13-27(6,32-24)16-26(28,5)14-19(20)4/h11,13-14,20,22H,8-10,12,15-16H2,1-7H3/b17-13-,18-11-/t20-,22+,26+,27+,28+/m0/s1
InChIKeyIEIODNSVYIVJHJ-NIVMAJRKSA-N
MW454.61 g/mol
LogP5.76
Rot. Bonds2

About (1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione

(1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione (PubChem CID 156582808) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione.

Molecular Properties

Compound Name(1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione
PubChem CID156582808
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione
SMILESCC[C@H]1C[C@@]23OC(=O)C4=C2O[C@](C)(/C=C(/C)CC/C=C(/C)[C@H](OC)CC4=O)C[C@@]3(C)C=C1C
InChIInChI=1S/C28H38O5/c1-8-20-15-28-24-23(25(30)33-28)21(29)12-22(31-7)18(3)11-9-10-17(2)13-27(6,32-24)16-26(28,5)14-19(20)4/h11,13-14,20,22H,8-10,12,15-16H2,1-7H3/b17-13-,18-11-/t20-,22+,26+,27+,28+/m0/s1
InChIKeyIEIODNSVYIVJHJ-NIVMAJRKSA-N
XLogP5.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione?
The IUPAC name of (1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione (CID 156582808) is (1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione.
What is the SMILES notation for (1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione?
The canonical SMILES for (1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione is CC[C@H]1C[C@@]23OC(=O)C4=C2O[C@](C)(/C=C(/C)CC/C=C(/C)[C@H](OC)CC4=O)C[C@@]3(C)C=C1C.
What is the InChIKey of (1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione?
The InChIKey is IEIODNSVYIVJHJ-NIVMAJRKSA-N. The full InChI is InChI=1S/C28H38O5/c1-8-20-15-28-24-23(25(30)33-28)21(29)12-22(31-7)18(3)11-9-10-17(2)13-27(6,32-24)16-26(28,5)14-19(20)4/h11,13-14,20,22H,8-10,12,15-16H2,1-7H3/b17-13-,18-11-/t20-,22+,26+,27+,28+/m0/s1.
What are the key properties of (1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione?
(1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione has a molecular weight of 454.61 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,8S,14R,15E,19E)-6-ethyl-14-methoxy-1,3,5,15,19-pentamethyl-9,21-dioxatetracyclo[9.9.2.03,8.08,22]docosa-4,11(22),15,19-tetraene-10,12-dione is sourced from PubChem (CID 156582808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).