(2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol

C21H20O5 — CID 25243328

IUPAC(2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol
SMILESCOc1ccc2c(c1)OC[C@H]1c3cc(O)c4c(c3O[C@@H]21)C=CC(C)(C)O4
InChIInChI=1S/C21H20O5/c1-21(2)7-6-13-19-14(9-16(22)20(13)26-21)15-10-24-17-8-11(23-3)4-5-12(17)18(15)25-19/h4-9,15,18,22H,10H2,1-3H3/t15-,18-/m0/s1
InChIKeyVWRAKYMXGMVCQG-YJBOKZPZSA-N
MW352.39 g/mol
LogP4.19
Rot. Bonds1

About (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol

(2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol (PubChem CID 25243328) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol.

Molecular Properties

Compound Name(2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol
PubChem CID25243328
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol
SMILESCOc1ccc2c(c1)OC[C@H]1c3cc(O)c4c(c3O[C@@H]21)C=CC(C)(C)O4
InChIInChI=1S/C21H20O5/c1-21(2)7-6-13-19-14(9-16(22)20(13)26-21)15-10-24-17-8-11(23-3)4-5-12(17)18(15)25-19/h4-9,15,18,22H,10H2,1-3H3/t15-,18-/m0/s1
InChIKeyVWRAKYMXGMVCQG-YJBOKZPZSA-N
XLogP4.19
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol?
The IUPAC name of (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol (CID 25243328) is (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol.
What is the SMILES notation for (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol?
The canonical SMILES for (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol is COc1ccc2c(c1)OC[C@H]1c3cc(O)c4c(c3O[C@@H]21)C=CC(C)(C)O4.
What is the InChIKey of (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol?
The InChIKey is VWRAKYMXGMVCQG-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H20O5/c1-21(2)7-6-13-19-14(9-16(22)20(13)26-21)15-10-24-17-8-11(23-3)4-5-12(17)18(15)25-19/h4-9,15,18,22H,10H2,1-3H3/t15-,18-/m0/s1.
What are the key properties of (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol?
(2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol has a molecular weight of 352.39 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol is sourced from PubChem (CID 25243328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).