(3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one

C19H14O3 — CID 10708613

IUPAC(3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one
SMILESO=C1O[C@@H]2CCc3ccc4c(ccc5ccccc54)c3[C@@H]2O1
InChIInChI=1S/C19H14O3/c20-19-21-16-10-7-12-6-8-14-13-4-2-1-3-11(13)5-9-15(14)17(12)18(16)22-19/h1-6,8-9,16,18H,7,10H2/t16-,18-/m1/s1
InChIKeyKUNXBAWAVQCBBG-SJLPKXTDSA-N
MW290.32 g/mol
LogP4.52
Rot. Bonds

About (3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one

(3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one (PubChem CID 10708613) has the molecular formula C19H14O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one.

Molecular Properties

Compound Name(3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one
PubChem CID10708613
Molecular FormulaC19H14O3
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Name(3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one
SMILESO=C1O[C@@H]2CCc3ccc4c(ccc5ccccc54)c3[C@@H]2O1
InChIInChI=1S/C19H14O3/c20-19-21-16-10-7-12-6-8-14-13-4-2-1-3-11(13)5-9-15(14)17(12)18(16)22-19/h1-6,8-9,16,18H,7,10H2/t16-,18-/m1/s1
InChIKeyKUNXBAWAVQCBBG-SJLPKXTDSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one?
The IUPAC name of (3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one (CID 10708613) is (3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one.
What is the SMILES notation for (3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one?
The canonical SMILES for (3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one is O=C1O[C@@H]2CCc3ccc4c(ccc5ccccc54)c3[C@@H]2O1.
What is the InChIKey of (3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one?
The InChIKey is KUNXBAWAVQCBBG-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H14O3/c20-19-21-16-10-7-12-6-8-14-13-4-2-1-3-11(13)5-9-15(14)17(12)18(16)22-19/h1-6,8-9,16,18H,7,10H2/t16-,18-/m1/s1.
What are the key properties of (3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one?
(3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one has a molecular weight of 290.32 g/mol, XLogP of 4.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one is sourced from PubChem (CID 10708613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).