(6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one

C13H14O4 — CID 15528853

IUPAC(6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one
SMILESO=C1Oc2ccccc2O[C@@H]2CCC[C@H](O)[C@H]12
InChIInChI=1S/C13H14O4/c14-8-4-3-7-11-12(8)13(15)17-10-6-2-1-5-9(10)16-11/h1-2,5-6,8,11-12,14H,3-4,7H2/t8-,11+,12-/m0/s1
InChIKeyFAEFINZBRADFDP-AXTRIDKLSA-N
MW234.25 g/mol
LogP1.51
Rot. Bonds

About (6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one

(6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one (PubChem CID 15528853) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one.

Molecular Properties

Compound Name(6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one
PubChem CID15528853
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one
SMILESO=C1Oc2ccccc2O[C@@H]2CCC[C@H](O)[C@H]12
InChIInChI=1S/C13H14O4/c14-8-4-3-7-11-12(8)13(15)17-10-6-2-1-5-9(10)16-11/h1-2,5-6,8,11-12,14H,3-4,7H2/t8-,11+,12-/m0/s1
InChIKeyFAEFINZBRADFDP-AXTRIDKLSA-N
XLogP1.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 57255921
(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
(3aR,4R,6aS)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 10534877
(6aR,9R,10S,10aS)-9-hydroxy-10-nitro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one;hydrate
CID 139190586
(1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one
CID 132547428
(4aS,9aR)-1,2,3,4,4a,9a-hexahydroxanthen-9-one
CID 10726796
(2R,3R)-2,3-dihydro-1,4-benzodioxine-2,3-diol
CID 853425
(3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol
CID 14090017
7-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 15193220
(1S,10S,11S,16R)-1-hydroxy-8-oxatetracyclo[8.6.0.02,7.011,16]hexadeca-2,4,6-trien-9-one
CID 11878120

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one?
The IUPAC name of (6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one (CID 15528853) is (6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one.
What is the SMILES notation for (6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one?
The canonical SMILES for (6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one is O=C1Oc2ccccc2O[C@@H]2CCC[C@H](O)[C@H]12.
What is the InChIKey of (6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one?
The InChIKey is FAEFINZBRADFDP-AXTRIDKLSA-N. The full InChI is InChI=1S/C13H14O4/c14-8-4-3-7-11-12(8)13(15)17-10-6-2-1-5-9(10)16-11/h1-2,5-6,8,11-12,14H,3-4,7H2/t8-,11+,12-/m0/s1.
What are the key properties of (6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one?
(6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one has a molecular weight of 234.25 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aR)-7-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[b][1,4]benzodioxepin-6-one is sourced from PubChem (CID 15528853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).