(2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene

C21H20O4 — CID 70995758

IUPAC(2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene
SMILESCOc1ccc2c(c1)O[C@H]1c3ccc4c(c3OC[C@@H]21)C=CC(C)(C)O4
InChIInChI=1S/C21H20O4/c1-21(2)9-8-14-17(25-21)7-6-15-19(14)23-11-16-13-5-4-12(22-3)10-18(13)24-20(15)16/h4-10,16,20H,11H2,1-3H3/t16-,20-/m0/s1
InChIKeyLQTXWAQTXRQFQG-JXFKEZNVSA-N
MW336.39 g/mol
LogP4.49
Rot. Bonds1

About (2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene

(2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene (PubChem CID 70995758) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene.

Molecular Properties

Compound Name(2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene
PubChem CID70995758
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene
SMILESCOc1ccc2c(c1)O[C@H]1c3ccc4c(c3OC[C@@H]21)C=CC(C)(C)O4
InChIInChI=1S/C21H20O4/c1-21(2)9-8-14-17(25-21)7-6-15-19(14)23-11-16-13-5-4-12(22-3)10-18(13)24-20(15)16/h4-10,16,20H,11H2,1-3H3/t16-,20-/m0/s1
InChIKeyLQTXWAQTXRQFQG-JXFKEZNVSA-N
XLogP4.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene?
The IUPAC name of (2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene (CID 70995758) is (2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene.
What is the SMILES notation for (2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene?
The canonical SMILES for (2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene is COc1ccc2c(c1)O[C@H]1c3ccc4c(c3OC[C@@H]21)C=CC(C)(C)O4.
What is the InChIKey of (2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene?
The InChIKey is LQTXWAQTXRQFQG-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H20O4/c1-21(2)9-8-14-17(25-21)7-6-15-19(14)23-11-16-13-5-4-12(22-3)10-18(13)24-20(15)16/h4-10,16,20H,11H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of (2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene?
(2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene has a molecular weight of 336.39 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10R)-6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene is sourced from PubChem (CID 70995758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).