(1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one

C20H18O6 — CID 25058088

IUPAC(1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
SMILESCOc1cccc2oc3cc4c(c(O)c3c(=O)c12)[C@H]1CCC[C@@](C)(O4)O1
InChIInChI=1S/C20H18O6/c1-20-8-4-7-12(25-20)16-14(26-20)9-13-17(19(16)22)18(21)15-10(23-2)5-3-6-11(15)24-13/h3,5-6,9,12,22H,4,7-8H2,1-2H3/t12-,20-/m1/s1
InChIKeyZUEKQPJBVORAFH-MPBGBICISA-N
MW354.36 g/mol
LogP4.01
Rot. Bonds1

About (1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one

(1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one (PubChem CID 25058088) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one.

Molecular Properties

Compound Name(1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
PubChem CID25058088
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
SMILESCOc1cccc2oc3cc4c(c(O)c3c(=O)c12)[C@H]1CCC[C@@](C)(O4)O1
InChIInChI=1S/C20H18O6/c1-20-8-4-7-12(25-20)16-14(26-20)9-13-17(19(16)22)18(21)15-10(23-2)5-3-6-11(15)24-13/h3,5-6,9,12,22H,4,7-8H2,1-2H3/t12-,20-/m1/s1
InChIKeyZUEKQPJBVORAFH-MPBGBICISA-N
XLogP4.01
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(17S)-3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 165359352
(1R,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
CID 38359725
(1S,17R)-3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one
CID 98050492
3,7,8,9-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione
CID 163087354
2,18-dihydroxy-4-methoxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaen-20-one
CID 163064083
3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 163003889
7-hydroxy-1-methoxyxanthen-9-one
CID 10490332
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
(4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 12039177
1,2,6-trihydroxy-8-methoxyxanthen-9-one
CID 123716536
2-(2,3-dimethoxyphenyl)-3-hydroxy-5-methoxychromen-4-one
CID 172643077
(4R,8R)-2,18-dihydroxy-4-methoxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one
CID 66575592

Frequently Asked Questions

What is the IUPAC name of (1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one?
The IUPAC name of (1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one (CID 25058088) is (1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one.
What is the SMILES notation for (1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one?
The canonical SMILES for (1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one is COc1cccc2oc3cc4c(c(O)c3c(=O)c12)[C@H]1CCC[C@@](C)(O4)O1.
What is the InChIKey of (1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one?
The InChIKey is ZUEKQPJBVORAFH-MPBGBICISA-N. The full InChI is InChI=1S/C20H18O6/c1-20-8-4-7-12(25-20)16-14(26-20)9-13-17(19(16)22)18(21)15-10(23-2)5-3-6-11(15)24-13/h3,5-6,9,12,22H,4,7-8H2,1-2H3/t12-,20-/m1/s1.
What are the key properties of (1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one?
(1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one has a molecular weight of 354.36 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17R)-3-hydroxy-7-methoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaen-5-one is sourced from PubChem (CID 25058088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).