(1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione

C19H10Cl8O4 — CID 98519441

IUPAC(1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione
SMILESO=C1[C@H]2[C@@H]([C@@H]3C=C[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@]31Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C12OCCO2
InChIInChI=1S/C19H10Cl8O4/c20-9-11(21)15(24)6-2-1-5(16(15,25)14(9)29)7-8(10(6)28)18(27)13(23)12(22)17(7,26)19(18)30-3-4-31-19/h1-2,5-8H,3-4H2/t5-,6-,7+,8+,15+,16+,17-,18-/m0/s1
InChIKeyARAXRMVEMCQVIF-QXHTYHGASA-N
MW585.91 g/mol
LogP5.25
Rot. Bonds

About (1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione

(1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione (PubChem CID 98519441) has the molecular formula C19H10Cl8O4 and a molecular weight of 585.91 g/mol. Its IUPAC name is (1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione.

Molecular Properties

Compound Name(1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione
PubChem CID98519441
Molecular FormulaC19H10Cl8O4
Molecular Weight585.91 g/mol
Exact Mass581.81
IUPAC Name(1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione
SMILESO=C1[C@H]2[C@@H]([C@@H]3C=C[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@]31Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C12OCCO2
InChIInChI=1S/C19H10Cl8O4/c20-9-11(21)15(24)6-2-1-5(16(15,25)14(9)29)7-8(10(6)28)18(27)13(23)12(22)17(7,26)19(18)30-3-4-31-19/h1-2,5-8H,3-4H2/t5-,6-,7+,8+,15+,16+,17-,18-/m0/s1
InChIKeyARAXRMVEMCQVIF-QXHTYHGASA-N
XLogP5.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.91
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione?
The IUPAC name of (1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione (CID 98519441) is (1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione.
What is the SMILES notation for (1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione?
The canonical SMILES for (1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione is O=C1[C@H]2[C@@H]([C@@H]3C=C[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)C(=O)[C@]31Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C12OCCO2.
What is the InChIKey of (1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione?
The InChIKey is ARAXRMVEMCQVIF-QXHTYHGASA-N. The full InChI is InChI=1S/C19H10Cl8O4/c20-9-11(21)15(24)6-2-1-5(16(15,25)14(9)29)7-8(10(6)28)18(27)13(23)12(22)17(7,26)19(18)30-3-4-31-19/h1-2,5-8H,3-4H2/t5-,6-,7+,8+,15+,16+,17-,18-/m0/s1.
What are the key properties of (1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione?
(1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione has a molecular weight of 585.91 g/mol, XLogP of 5.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3'R,6'R,7'R,9'S,10'S,14'R)-3',4',5',6',10',11',12',14'-octachlorospiro[1,3-dioxolane-2,17'-pentacyclo[7.5.2.13,6.02,7.010,14]heptadeca-4,11,15-triene]-8',13'-dione is sourced from PubChem (CID 98519441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).