8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one

C21H21ClO5 — CID 171118863

IUPAC8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one
SMILESC/C=C\C(C)c1cc(O)c(C)c2c1Oc1c(C)c(O)c(Cl)c(C)c1C(=O)O2
InChIInChI=1S/C21H21ClO5/c1-6-7-9(2)13-8-14(23)10(3)19-20(13)26-18-12(5)17(24)16(22)11(4)15(18)21(25)27-19/h6-9,23-24H,1-5H3/b7-6-
InChIKeyYHFVEOLVMJRQPS-SREVYHEPSA-N
MW388.85 g/mol
LogP5.68
Rot. Bonds2

About 8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one

8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one (PubChem CID 171118863) has the molecular formula C21H21ClO5 and a molecular weight of 388.85 g/mol. Its IUPAC name is 8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one.

Molecular Properties

Compound Name8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one
PubChem CID171118863
Molecular FormulaC21H21ClO5
Molecular Weight388.85 g/mol
Exact Mass388.11
IUPAC Name8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one
SMILESC/C=C\C(C)c1cc(O)c(C)c2c1Oc1c(C)c(O)c(Cl)c(C)c1C(=O)O2
InChIInChI=1S/C21H21ClO5/c1-6-7-9(2)13-8-14(23)10(3)19-20(13)26-18-12(5)17(24)16(22)11(4)15(18)21(25)27-19/h6-9,23-24H,1-5H3/b7-6-
InChIKeyYHFVEOLVMJRQPS-SREVYHEPSA-N
XLogP5.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.85
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one?
The IUPAC name of 8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one (CID 171118863) is 8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one.
What is the SMILES notation for 8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one?
The canonical SMILES for 8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one is C/C=C\C(C)c1cc(O)c(C)c2c1Oc1c(C)c(O)c(Cl)c(C)c1C(=O)O2.
What is the InChIKey of 8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one?
The InChIKey is YHFVEOLVMJRQPS-SREVYHEPSA-N. The full InChI is InChI=1S/C21H21ClO5/c1-6-7-9(2)13-8-14(23)10(3)19-20(13)26-18-12(5)17(24)16(22)11(4)15(18)21(25)27-19/h6-9,23-24H,1-5H3/b7-6-.
What are the key properties of 8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one?
8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one has a molecular weight of 388.85 g/mol, XLogP of 5.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3,9-dihydroxy-4,7,10-trimethyl-1-[(Z)-pent-3-en-2-yl]benzo[b][1,4]benzodioxepin-6-one is sourced from PubChem (CID 171118863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).