(8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one

C23H20O6 — CID 101103558

IUPAC(8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one
SMILESCOc1c2c(cc3oc4cc5ccccc5cc4c(=O)c13)OC(C)(C)[C@H](O)[C@@H]2O
InChIInChI=1S/C23H20O6/c1-23(2)22(26)20(25)18-16(29-23)10-15-17(21(18)27-3)19(24)13-8-11-6-4-5-7-12(11)9-14(13)28-15/h4-10,20,22,25-26H,1-3H3/t20-,22-/m1/s1
InChIKeyHGADMLNWOSPCEE-IFMALSPDSA-N
MW392.41 g/mol
LogP3.67
Rot. Bonds1

About (8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one

(8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one (PubChem CID 101103558) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is (8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one.

Molecular Properties

Compound Name(8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one
PubChem CID101103558
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name(8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one
SMILESCOc1c2c(cc3oc4cc5ccccc5cc4c(=O)c13)OC(C)(C)[C@H](O)[C@@H]2O
InChIInChI=1S/C23H20O6/c1-23(2)22(26)20(25)18-16(29-23)10-15-17(21(18)27-3)19(24)13-8-11-6-4-5-7-12(11)9-14(13)28-15/h4-10,20,22,25-26H,1-3H3/t20-,22-/m1/s1
InChIKeyHGADMLNWOSPCEE-IFMALSPDSA-N
XLogP3.67
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one with MolForge

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Related Compounds

(4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 12039177
1,2-dihydroxy-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
CID 21125486
5-amino-6-hydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 22064540
(1R,2R)-1,2-dihydroxy-6-methoxy-3,3-dimethyl-7-oxo-1,2-dihydropyrano[2,3-c]xanthene-10-carbonitrile
CID 56971453
(5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 70029171
(5R,6R)-5,6-dihydroxy-11-methoxy-2,7,7-trimethyl-8-oxa-2,15-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 68587948
[(5R,6R)-5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate
CID 10697005
(5-hydroxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl) butanoate
CID 22064511
5,6-diamino-11-methoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
CID 22064527
(5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one
CID 70110737
[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate
CID 20684516
(1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
CID 100974610

Frequently Asked Questions

What is the IUPAC name of (8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one?
The IUPAC name of (8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one (CID 101103558) is (8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one.
What is the SMILES notation for (8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one?
The canonical SMILES for (8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one is COc1c2c(cc3oc4cc5ccccc5cc4c(=O)c13)OC(C)(C)[C@H](O)[C@@H]2O.
What is the InChIKey of (8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one?
The InChIKey is HGADMLNWOSPCEE-IFMALSPDSA-N. The full InChI is InChI=1S/C23H20O6/c1-23(2)22(26)20(25)18-16(29-23)10-15-17(21(18)27-3)19(24)13-8-11-6-4-5-7-12(11)9-14(13)28-15/h4-10,20,22,25-26H,1-3H3/t20-,22-/m1/s1.
What are the key properties of (8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one?
(8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one has a molecular weight of 392.41 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-8,9-dihydroxy-11-methoxy-7,7-dimethyl-2,6-dioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),11,14,16,18,20-octaen-13-one is sourced from PubChem (CID 101103558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).