(1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

C24H26O7 — CID 71232427

IUPAC(1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
SMILESCOc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)CO)O4
InChIInChI=1S/C24H26O7/c1-24(2,11-25)20-8-14-15(30-20)6-5-12-22(26)21-13-7-17(27-3)18(28-4)9-16(13)29-10-19(21)31-23(12)14/h5-7,9,19-21,25H,8,10-11H2,1-4H3/t19-,20-,21+/m1/s1
InChIKeySIARGXDTADWDSD-NJYVYQBISA-N
MW426.47 g/mol
LogP3.15
Rot. Bonds4

About (1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

(1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one (PubChem CID 71232427) has the molecular formula C24H26O7 and a molecular weight of 426.47 g/mol. Its IUPAC name is (1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one.

Molecular Properties

Compound Name(1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
PubChem CID71232427
Molecular FormulaC24H26O7
Molecular Weight426.47 g/mol
Exact Mass426.17
IUPAC Name(1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
SMILESCOc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)CO)O4
InChIInChI=1S/C24H26O7/c1-24(2,11-25)20-8-14-15(30-20)6-5-12-22(26)21-13-7-17(27-3)18(28-4)9-16(13)29-10-19(21)31-23(12)14/h5-7,9,19-21,25H,8,10-11H2,1-4H3/t19-,20-,21+/m1/s1
InChIKeySIARGXDTADWDSD-NJYVYQBISA-N
XLogP3.15
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?
The IUPAC name of (1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one (CID 71232427) is (1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one.
What is the SMILES notation for (1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?
The canonical SMILES for (1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one is COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)CO)O4.
What is the InChIKey of (1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?
The InChIKey is SIARGXDTADWDSD-NJYVYQBISA-N. The full InChI is InChI=1S/C24H26O7/c1-24(2,11-25)20-8-14-15(30-20)6-5-12-22(26)21-13-7-17(27-3)18(28-4)9-16(13)29-10-19(21)31-23(12)14/h5-7,9,19-21,25H,8,10-11H2,1-4H3/t19-,20-,21+/m1/s1.
What are the key properties of (1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?
(1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one has a molecular weight of 426.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,13S)-6-(1-hydroxy-2-methylpropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one is sourced from PubChem (CID 71232427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).