(6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one

C22H22O7 — CID 162397225

IUPAC(6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
SMILESCOc1ccc2c(c1)O[C@H](C(C)(C)O)Cc1c-2oc2cc(OC)cc(O)c2c1=O
InChIInChI=1S/C22H22O7/c1-22(2,25)18-10-14-20(24)19-15(23)7-12(27-4)9-17(19)29-21(14)13-6-5-11(26-3)8-16(13)28-18/h5-9,18,23,25H,10H2,1-4H3/t18-/m0/s1
InChIKeyDEOXWIOLPQSYBD-SFHVURJKSA-N
MW398.41 g/mol
LogP3.26
Rot. Bonds3

About (6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one

(6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one (PubChem CID 162397225) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is (6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one.

Molecular Properties

Compound Name(6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
PubChem CID162397225
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name(6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
SMILESCOc1ccc2c(c1)O[C@H](C(C)(C)O)Cc1c-2oc2cc(OC)cc(O)c2c1=O
InChIInChI=1S/C22H22O7/c1-22(2,25)18-10-14-20(24)19-15(23)7-12(27-4)9-17(19)29-21(14)13-6-5-11(26-3)8-16(13)28-18/h5-9,18,23,25H,10H2,1-4H3/t18-/m0/s1
InChIKeyDEOXWIOLPQSYBD-SFHVURJKSA-N
XLogP3.26
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
CID 162945958
(6S)-6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
CID 162903223
(7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
CID 162938781
3,5-dihydroxy-2-(3-hydroxy-2-methoxyphenyl)-7-methoxychromen-4-one
CID 11012936
5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]chromen-4-one
CID 5378766
2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one
CID 5466137
3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene
CID 624785
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one
CID 139068259
(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 40595579
(2S)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 162957066
7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 5087850
5-hydroxy-3,7-dimethoxy-2-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163032488

Frequently Asked Questions

What is the IUPAC name of (6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one?
The IUPAC name of (6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one (CID 162397225) is (6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one.
What is the SMILES notation for (6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one?
The canonical SMILES for (6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one is COc1ccc2c(c1)O[C@H](C(C)(C)O)Cc1c-2oc2cc(OC)cc(O)c2c1=O.
What is the InChIKey of (6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one?
The InChIKey is DEOXWIOLPQSYBD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22O7/c1-22(2,25)18-10-14-20(24)19-15(23)7-12(27-4)9-17(19)29-21(14)13-6-5-11(26-3)8-16(13)28-18/h5-9,18,23,25H,10H2,1-4H3/t18-/m0/s1.
What are the key properties of (6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one?
(6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one has a molecular weight of 398.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,11-dimethoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one is sourced from PubChem (CID 162397225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).