(4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione

C25H30O5 — CID 58304343

IUPAC(4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione
SMILESCc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C\[C@H]1CCC[C@@H]1OC2=O
InChIInChI=1S/C25H30O5/c1-15-13-16(2)22-18(14-15)8-6-10-21-23(30-25(3,4)29-21)19(26)12-11-17-7-5-9-20(17)28-24(22)27/h6,8,11-14,17,20-21,23H,5,7,9-10H2,1-4H3/b8-6+,12-11-/t17-,20+,21+,23-/m1/s1
InChIKeyKWWRUGZHEXZDDN-XOOQCFBSSA-N
MW410.51 g/mol
LogP4.69
Rot. Bonds

About (4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione

(4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione (PubChem CID 58304343) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione.

Molecular Properties

Compound Name(4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione
PubChem CID58304343
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione
SMILESCc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C\[C@H]1CCC[C@@H]1OC2=O
InChIInChI=1S/C25H30O5/c1-15-13-16(2)22-18(14-15)8-6-10-21-23(30-25(3,4)29-21)19(26)12-11-17-7-5-9-20(17)28-24(22)27/h6,8,11-14,17,20-21,23H,5,7,9-10H2,1-4H3/b8-6+,12-11-/t17-,20+,21+,23-/m1/s1
InChIKeyKWWRUGZHEXZDDN-XOOQCFBSSA-N
XLogP4.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione?
The IUPAC name of (4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione (CID 58304343) is (4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione.
What is the SMILES notation for (4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione?
The canonical SMILES for (4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione is Cc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C\[C@H]1CCC[C@@H]1OC2=O.
What is the InChIKey of (4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione?
The InChIKey is KWWRUGZHEXZDDN-XOOQCFBSSA-N. The full InChI is InChI=1S/C25H30O5/c1-15-13-16(2)22-18(14-15)8-6-10-21-23(30-25(3,4)29-21)19(26)12-11-17-7-5-9-20(17)28-24(22)27/h6,8,11-14,17,20-21,23H,5,7,9-10H2,1-4H3/b8-6+,12-11-/t17-,20+,21+,23-/m1/s1.
What are the key properties of (4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione?
(4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione has a molecular weight of 410.51 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,9Z,12S,16S,18E)-14,14,22,24-tetramethyl-3,13,15-trioxatetracyclo[18.4.0.04,8.012,16]tetracosa-1(24),9,18,20,22-pentaene-2,11-dione is sourced from PubChem (CID 58304343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).