(4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one

C17H9ClO6 — CID 163015811

IUPAC(4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one
SMILESO=c1c2c(O)c(Cl)ccc2oc2cc3c(c(O)c12)[C@H]1C=CO[C@H]1O3
InChIInChI=1S/C17H9ClO6/c18-7-1-2-8-12(14(7)19)16(21)13-10(23-8)5-9-11(15(13)20)6-3-4-22-17(6)24-9/h1-6,17,19-20H/t6-,17+/m1/s1
InChIKeyHDKZHQZTULHWBG-DDNLTXGXSA-N
MW344.71 g/mol
LogP3.36
Rot. Bonds

About (4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one

(4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one (PubChem CID 163015811) has the molecular formula C17H9ClO6 and a molecular weight of 344.71 g/mol. Its IUPAC name is (4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one.

Molecular Properties

Compound Name(4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one
PubChem CID163015811
Molecular FormulaC17H9ClO6
Molecular Weight344.71 g/mol
Exact Mass344.01
IUPAC Name(4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one
SMILESO=c1c2c(O)c(Cl)ccc2oc2cc3c(c(O)c12)[C@H]1C=CO[C@H]1O3
InChIInChI=1S/C17H9ClO6/c18-7-1-2-8-12(14(7)19)16(21)13-10(23-8)5-9-11(15(13)20)6-3-4-22-17(6)24-9/h1-6,17,19-20H/t6-,17+/m1/s1
InChIKeyHDKZHQZTULHWBG-DDNLTXGXSA-N
XLogP3.36
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.71
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one?
The IUPAC name of (4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one (CID 163015811) is (4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one.
What is the SMILES notation for (4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one?
The canonical SMILES for (4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one is O=c1c2c(O)c(Cl)ccc2oc2cc3c(c(O)c12)[C@H]1C=CO[C@H]1O3.
What is the InChIKey of (4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one?
The InChIKey is HDKZHQZTULHWBG-DDNLTXGXSA-N. The full InChI is InChI=1S/C17H9ClO6/c18-7-1-2-8-12(14(7)19)16(21)13-10(23-8)5-9-11(15(13)20)6-3-4-22-17(6)24-9/h1-6,17,19-20H/t6-,17+/m1/s1.
What are the key properties of (4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one?
(4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one has a molecular weight of 344.71 g/mol, XLogP of 3.36, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S)-17-chloro-2,18-dihydroxy-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14(19),15,17-heptaen-20-one is sourced from PubChem (CID 163015811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).