3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol

C63H70O16 — CID 167616794

IUPAC3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol
SMILESC.CCCCOc1ccc2c(c1)oc(=O)c1cc(O)ccc12.CCCCOc1ccc2c(c1)oc(=O)c1cc(OC3CCCOC3)ccc12.O=c1oc2cc(O)ccc2c2ccc(OC3CCCOC3)cc12.OC1CCCOC1
InChIInChI=1S/C22H24O5.C18H16O5.C17H16O4.C5H10O2.CH4/c1-2-3-11-25-15-6-9-19-18-8-7-16(26-17-5-4-10-24-14-17)12-20(18)22(23)27-21(19)13-15;19-11-3-5-15-14-6-4-12(22-13-2-1-7-21-10-13)9-16(14)18(20)23-17(15)8-11;1-2-3-8-20-12-5-7-14-13-6-4-11(18)9-15(13)17(19)21-16(14)10-12;6-5-2-1-3-7-4-5;/h6-9,12-13,17H,2-5,10-11,14H2,1H3;3-6,8-9,13,19H,1-2,7,10H2;4-7,9-10,18H,2-3,8H2,1H3;5-6H,1-4H2;1H4
InChIKeyLVZCCKRHJSFNSJ-UHFFFAOYSA-N
MW1083.24 g/mol
LogP12.52
Rot. Bonds12

About 3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol

3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol (PubChem CID 167616794) has the molecular formula C63H70O16 and a molecular weight of 1083.24 g/mol. Its IUPAC name is 3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol.

Molecular Properties

Compound Name3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol
PubChem CID167616794
Molecular FormulaC63H70O16
Molecular Weight1083.24 g/mol
Exact Mass1082.47
IUPAC Name3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol
SMILESC.CCCCOc1ccc2c(c1)oc(=O)c1cc(O)ccc12.CCCCOc1ccc2c(c1)oc(=O)c1cc(OC3CCCOC3)ccc12.O=c1oc2cc(O)ccc2c2ccc(OC3CCCOC3)cc12.OC1CCCOC1
InChIInChI=1S/C22H24O5.C18H16O5.C17H16O4.C5H10O2.CH4/c1-2-3-11-25-15-6-9-19-18-8-7-16(26-17-5-4-10-24-14-17)12-20(18)22(23)27-21(19)13-15;19-11-3-5-15-14-6-4-12(22-13-2-1-7-21-10-13)9-16(14)18(20)23-17(15)8-11;1-2-3-8-20-12-5-7-14-13-6-4-11(18)9-15(13)17(19)21-16(14)10-12;6-5-2-1-3-7-4-5;/h6-9,12-13,17H,2-5,10-11,14H2,1H3;3-6,8-9,13,19H,1-2,7,10H2;4-7,9-10,18H,2-3,8H2,1H3;5-6H,1-4H2;1H4
InChIKeyLVZCCKRHJSFNSJ-UHFFFAOYSA-N
XLogP12.52
TPSA215.93 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.24
LogP ≤ 512.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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CID 150150540
2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one
CID 164598650
1-fluoro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one
CID 164598513
8-butyl-3-hydroxybenzo[c]chromen-6-one
CID 167552509
8-hydroxy-3-(2-pyrazol-1-ylethoxy)benzo[c]chromen-6-one;hydrochloride
CID 154728757
(2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid
CID 172595882
8-hydroxy-3-methylbenzo[c]chromen-6-one;bis(3-hydroxy-8-[2-(4-methylpiperazin-1-yl)ethoxy]benzo[c]chromen-6-one);2-(4-methylpiperazin-1-yl)ethanol
CID 167589114
8-cyclobutyloxy-9-fluoro-3-hydroxybenzo[c]chromen-6-one
CID 167646162
7-butoxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54300168
3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
CID 54696897
2-[2-(oxan-3-yloxy)-4-propoxyphenyl]ethanamine
CID 107137083

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol?
The IUPAC name of 3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol (CID 167616794) is 3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol.
What is the SMILES notation for 3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol?
The canonical SMILES for 3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol is C.CCCCOc1ccc2c(c1)oc(=O)c1cc(O)ccc12.CCCCOc1ccc2c(c1)oc(=O)c1cc(OC3CCCOC3)ccc12.O=c1oc2cc(O)ccc2c2ccc(OC3CCCOC3)cc12.OC1CCCOC1.
What is the InChIKey of 3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol?
The InChIKey is LVZCCKRHJSFNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5.C18H16O5.C17H16O4.C5H10O2.CH4/c1-2-3-11-25-15-6-9-19-18-8-7-16(26-17-5-4-10-24-14-17)12-20(18)22(23)27-21(19)13-15;19-11-3-5-15-14-6-4-12(22-13-2-1-7-21-10-13)9-16(14)18(20)23-17(15)8-11;1-2-3-8-20-12-5-7-14-13-6-4-11(18)9-15(13)17(19)21-16(14)10-12;6-5-2-1-3-7-4-5;/h6-9,12-13,17H,2-5,10-11,14H2,1H3;3-6,8-9,13,19H,1-2,7,10H2;4-7,9-10,18H,2-3,8H2,1H3;5-6H,1-4H2;1H4.
What are the key properties of 3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol?
3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol has a molecular weight of 1083.24 g/mol, XLogP of 12.52, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol is sourced from PubChem (CID 167616794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).