(4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one

C19H14O7 — CID 51035008

IUPAC(4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one
SMILESCOc1ccc(O)c2c(=O)c3c(OC)c4c(cc3oc12)[C@@H]1C=CO[C@@H]1O4
InChIInChI=1S/C19H14O7/c1-22-11-4-3-10(20)13-15(21)14-12(25-17(11)13)7-9-8-5-6-24-19(8)26-16(9)18(14)23-2/h3-8,19-20H,1-2H3/t8-,19+/m0/s1
InChIKeyDQGJIGDYGNDNMV-WPCRTTGESA-N
MW354.31 g/mol
LogP3.02
Rot. Bonds2

About (4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one

(4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one (PubChem CID 51035008) has the molecular formula C19H14O7 and a molecular weight of 354.31 g/mol. Its IUPAC name is (4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one.

Molecular Properties

Compound Name(4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one
PubChem CID51035008
Molecular FormulaC19H14O7
Molecular Weight354.31 g/mol
Exact Mass354.07
IUPAC Name(4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one
SMILESCOc1ccc(O)c2c(=O)c3c(OC)c4c(cc3oc12)[C@@H]1C=CO[C@@H]1O4
InChIInChI=1S/C19H14O7/c1-22-11-4-3-10(20)13-15(21)14-12(25-17(11)13)7-9-8-5-6-24-19(8)26-16(9)18(14)23-2/h3-8,19-20H,1-2H3/t8-,19+/m0/s1
InChIKeyDQGJIGDYGNDNMV-WPCRTTGESA-N
XLogP3.02
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one?
The IUPAC name of (4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one (CID 51035008) is (4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one.
What is the SMILES notation for (4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one?
The canonical SMILES for (4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one is COc1ccc(O)c2c(=O)c3c(OC)c4c(cc3oc12)[C@@H]1C=CO[C@@H]1O4.
What is the InChIKey of (4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one?
The InChIKey is DQGJIGDYGNDNMV-WPCRTTGESA-N. The full InChI is InChI=1S/C19H14O7/c1-22-11-4-3-10(20)13-15(21)14-12(25-17(11)13)7-9-8-5-6-24-19(8)26-16(9)18(14)23-2/h3-8,19-20H,1-2H3/t8-,19+/m0/s1.
What are the key properties of (4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one?
(4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one has a molecular weight of 354.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-15-hydroxy-11,18-dimethoxy-7,9,20-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(12),2,5,10,14,16,18-heptaen-13-one is sourced from PubChem (CID 51035008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).