(1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione

C25H32O6 — CID 139588403

IUPAC(1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione
SMILESCOc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@@H]3C(C)(C)OC(=O)CC[C@@]3(C)[C@@H]1C2
InChIInChI=1S/C25H32O6/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)30-23(2,3)16(24)7-10-25(17,5)31-20(13)14/h16-17H,7-12H2,1-6H3/t16-,17+,24-,25-/m1/s1
InChIKeyIPIYDMBLPWQZGB-AXNGDHQNSA-N
MW428.53 g/mol
LogP4.52
Rot. Bonds1

About (1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione

(1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione (PubChem CID 139588403) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione.

Molecular Properties

Compound Name(1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione
PubChem CID139588403
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione
SMILESCOc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@@H]3C(C)(C)OC(=O)CC[C@@]3(C)[C@@H]1C2
InChIInChI=1S/C25H32O6/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)30-23(2,3)16(24)7-10-25(17,5)31-20(13)14/h16-17H,7-12H2,1-6H3/t16-,17+,24-,25-/m1/s1
InChIKeyIPIYDMBLPWQZGB-AXNGDHQNSA-N
XLogP4.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione?
The IUPAC name of (1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione (CID 139588403) is (1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione.
What is the SMILES notation for (1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione?
The canonical SMILES for (1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione is COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@@H]3C(C)(C)OC(=O)CC[C@@]3(C)[C@@H]1C2.
What is the InChIKey of (1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione?
The InChIKey is IPIYDMBLPWQZGB-AXNGDHQNSA-N. The full InChI is InChI=1S/C25H32O6/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)30-23(2,3)16(24)7-10-25(17,5)31-20(13)14/h16-17H,7-12H2,1-6H3/t16-,17+,24-,25-/m1/s1.
What are the key properties of (1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione?
(1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione has a molecular weight of 428.53 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione is sourced from PubChem (CID 139588403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).