(5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one

C20H16O7 — CID 122177580

IUPAC(5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one
SMILESCC(C)(O)[C@H]1Oc2cc3oc4c5ccc(O)cc5oc(=O)c4c3cc2[C@@H]1O
InChIInChI=1S/C20H16O7/c1-20(2,24)18-16(22)11-6-10-13(7-14(11)26-18)25-17-9-4-3-8(21)5-12(9)27-19(23)15(10)17/h3-7,16,18,21-22,24H,1-2H3/t16-,18-/m0/s1
InChIKeyZJBOZZWXWWQLRJ-WMZOPIPTSA-N
MW368.34 g/mol
LogP2.96
Rot. Bonds1

About (5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one

(5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one (PubChem CID 122177580) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is (5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one.

Molecular Properties

Compound Name(5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one
PubChem CID122177580
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name(5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one
SMILESCC(C)(O)[C@H]1Oc2cc3oc4c5ccc(O)cc5oc(=O)c4c3cc2[C@@H]1O
InChIInChI=1S/C20H16O7/c1-20(2,24)18-16(22)11-6-10-13(7-14(11)26-18)25-17-9-4-3-8(21)5-12(9)27-19(23)15(10)17/h3-7,16,18,21-22,24H,1-2H3/t16-,18-/m0/s1
InChIKeyZJBOZZWXWWQLRJ-WMZOPIPTSA-N
XLogP2.96
TPSA113.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one with MolForge

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Related Compounds

(6S)-16-hydroxy-6-prop-1-en-2-yl-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,8,13(18),14,16-heptaen-20-one
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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one?
The IUPAC name of (5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one (CID 122177580) is (5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one.
What is the SMILES notation for (5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one?
The canonical SMILES for (5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one is CC(C)(O)[C@H]1Oc2cc3oc4c5ccc(O)cc5oc(=O)c4c3cc2[C@@H]1O.
What is the InChIKey of (5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one?
The InChIKey is ZJBOZZWXWWQLRJ-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H16O7/c1-20(2,24)18-16(22)11-6-10-13(7-14(11)26-18)25-17-9-4-3-8(21)5-12(9)27-19(23)15(10)17/h3-7,16,18,21-22,24H,1-2H3/t16-,18-/m0/s1.
What are the key properties of (5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one?
(5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one has a molecular weight of 368.34 g/mol, XLogP of 2.96, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5,16-dihydroxy-6-(2-hydroxypropan-2-yl)-7,11,19-trioxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one is sourced from PubChem (CID 122177580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).