(3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one

C20H16O6 — CID 162999941

IUPAC(3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one
SMILESC=C(C)[C@@H]1Cc2c(cc3c(c2O)C(=O)[C@@H]2c4ccc(O)cc4O[C@H]2O3)O1
InChIInChI=1S/C20H16O6/c1-8(2)12-6-11-14(24-12)7-15-17(18(11)22)19(23)16-10-4-3-9(21)5-13(10)25-20(16)26-15/h3-5,7,12,16,20-22H,1,6H2,2H3/t12-,16-,20-/m0/s1
InChIKeySNZADWQDGYHTOB-APXLUKDGSA-N
MW352.34 g/mol
LogP3.05
Rot. Bonds1

About (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one

(3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one (PubChem CID 162999941) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one.

Molecular Properties

Compound Name(3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one
PubChem CID162999941
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name(3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one
SMILESC=C(C)[C@@H]1Cc2c(cc3c(c2O)C(=O)[C@@H]2c4ccc(O)cc4O[C@H]2O3)O1
InChIInChI=1S/C20H16O6/c1-8(2)12-6-11-14(24-12)7-15-17(18(11)22)19(23)16-10-4-3-9(21)5-13(10)25-20(16)26-15/h3-5,7,12,16,20-22H,1,6H2,2H3/t12-,16-,20-/m0/s1
InChIKeySNZADWQDGYHTOB-APXLUKDGSA-N
XLogP3.05
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one?
The IUPAC name of (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one (CID 162999941) is (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one.
What is the SMILES notation for (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one?
The canonical SMILES for (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one is C=C(C)[C@@H]1Cc2c(cc3c(c2O)C(=O)[C@@H]2c4ccc(O)cc4O[C@H]2O3)O1.
What is the InChIKey of (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one?
The InChIKey is SNZADWQDGYHTOB-APXLUKDGSA-N. The full InChI is InChI=1S/C20H16O6/c1-8(2)12-6-11-14(24-12)7-15-17(18(11)22)19(23)16-10-4-3-9(21)5-13(10)25-20(16)26-15/h3-5,7,12,16,20-22H,1,6H2,2H3/t12-,16-,20-/m0/s1.
What are the key properties of (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one?
(3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one has a molecular weight of 352.34 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11S,17S)-7,20-dihydroxy-17-prop-1-en-2-yl-10,12,16-trioxapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(13),4(9),5,7,14,19-hexaen-2-one is sourced from PubChem (CID 162999941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).