(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

C20H14O5 — CID 122177584

IUPAC(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
SMILESC=C(C)[C@@H]1Cc2cc3c(cc2O1)oc1c2ccc(O)cc2oc(=O)c31
InChIInChI=1S/C20H14O5/c1-9(2)14-6-10-5-13-17(8-15(10)23-14)24-19-12-4-3-11(21)7-16(12)25-20(22)18(13)19/h3-5,7-8,14,21H,1,6H2,2H3/t14-/m0/s1
InChIKeyMFRZOZIEWVVGJI-AWEZNQCLSA-N
MW334.33 g/mol
LogP4.28
Rot. Bonds1

About (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

(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 (PubChem CID 122177584) has the molecular formula C20H14O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122177584
Molecular FormulaC20H14O5
Molecular Weight334.33 g/mol
Exact Mass334.08
IUPAC Name(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
SMILESC=C(C)[C@@H]1Cc2cc3c(cc2O1)oc1c2ccc(O)cc2oc(=O)c31
InChIInChI=1S/C20H14O5/c1-9(2)14-6-10-5-13-17(8-15(10)23-14)24-19-12-4-3-11(21)7-16(12)25-20(22)18(13)19/h3-5,7-8,14,21H,1,6H2,2H3/t14-/m0/s1
InChIKeyMFRZOZIEWVVGJI-AWEZNQCLSA-N
XLogP4.28
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
9-hydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
CID 131750884
6-(2-methylbut-3-en-2-yl)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-7-one
CID 14135678
2-bromo-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
CID 42600759
8-hydroxy-3-nitro-[1]benzofuro[3,2-c]chromen-6-one
CID 169315990
3-ethoxy-8,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
CID 73387965
5-hydroxy-10-methoxy-2-prop-1-en-2-yl-1,2-dihydrofuro[2,3-c]xanthen-6-one
CID 11163118
3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
CID 46210318
6-oxo-8-(prop-1-en-2-ylamino)-[1]benzofuro[3,2-c]chromene-3-carboxylic acid
CID 174151009
3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid
CID 85177007
2-phenyl-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-4-one
CID 102355326
3,7,8-trihydroxybenzo[c]chromen-6-one
CID 72793787

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 122177584) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@@H]1Cc2cc3c(cc2O1)oc1c2ccc(O)cc2oc(=O)c31.
What is the InChIKey of (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?
The InChIKey is MFRZOZIEWVVGJI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H14O5/c1-9(2)14-6-10-5-13-17(8-15(10)23-14)24-19-12-4-3-11(21)7-16(12)25-20(22)18(13)19/h3-5,7-8,14,21H,1,6H2,2H3/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.33 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122177584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).