dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione)

C43H54Cl2O10S4 — CID 139117596

IUPACdichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione)
SMILESC[C@@H]1C[C@]23OC(=O)C4=C2O[C@H]1[C@H](O)[C@H]3/C=C\C(=O)[C@@H](C)C[C@@H](C)C41SCCS1.C[C@@H]1C[C@]23OC(=O)C4=C2O[C@H]1[C@H](O)[C@H]3/C=C\C(=O)[C@@H](C)C[C@@H](C)C41SCCS1.ClCCl
InChIInChI=1S/2C21H26O5S2.CH2Cl2/c2*1-10-8-12(3)21(27-6-7-28-21)15-18-20(26-19(15)24)9-11(2)17(25-18)16(23)13(20)4-5-14(10)22;2-1-3/h2*4-5,10-13,16-17,23H,6-9H2,1-3H3;1H2/b2*5-4-;/t2*10-,11+,12+,13+,16+,17+,20+;/m00./s1
InChIKeyVZZSSJBHXIOFMH-GEPDZSCNSA-N
MW930.07 g/mol
LogP7.28
Rot. Bonds

About dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione)

dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione) (PubChem CID 139117596) has the molecular formula C43H54Cl2O10S4 and a molecular weight of 930.07 g/mol. Its IUPAC name is dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione).

Molecular Properties

Compound Namedichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione)
PubChem CID139117596
Molecular FormulaC43H54Cl2O10S4
Molecular Weight930.07 g/mol
Exact Mass928.20
IUPAC Namedichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione)
SMILESC[C@@H]1C[C@]23OC(=O)C4=C2O[C@H]1[C@H](O)[C@H]3/C=C\C(=O)[C@@H](C)C[C@@H](C)C41SCCS1.C[C@@H]1C[C@]23OC(=O)C4=C2O[C@H]1[C@H](O)[C@H]3/C=C\C(=O)[C@@H](C)C[C@@H](C)C41SCCS1.ClCCl
InChIInChI=1S/2C21H26O5S2.CH2Cl2/c2*1-10-8-12(3)21(27-6-7-28-21)15-18-20(26-19(15)24)9-11(2)17(25-18)16(23)13(20)4-5-14(10)22;2-1-3/h2*4-5,10-13,16-17,23H,6-9H2,1-3H3;1H2/b2*5-4-;/t2*10-,11+,12+,13+,16+,17+,20+;/m00./s1
InChIKeyVZZSSJBHXIOFMH-GEPDZSCNSA-N
XLogP7.28
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.07
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione) with MolForge

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Related Compounds

(3R,4E,7S,9R,14R,16R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene-6,10,12-trione
CID 134831369
(4E,7S,9R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene-6,10,12-trione
CID 134973761
(1R,2R,3R,4Z,7S,9R,14R,16R)-2,6,10-trihydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-dien-12-one
CID 102157954
(1S,2S,4Z,7S,14S,16S)-2-hydroxy-1,7,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene-6,10,12-trione
CID 102600085
(1R,2R,3S,4R,6R,8S,10R,15R,17R)-2-hydroxy-8,10,17-trimethyl-5,14,18-trioxapentacyclo[10.5.2.03,15.04,6.015,19]nonadec-12(19)-ene-7,11,13-trione
CID 177381781
(1S,2R,3R,4E,7S,9R,14R,16R)-2-hydroxy-4-hydroxyimino-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione
CID 172928320
(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 6441955
methyl (1R,6R,8S,10E,12R,13R,15S,16R)-6,8,16-trimethyl-3,5,9-trioxo-2,14-dioxatricyclo[10.5.0.013,15]heptadec-10-ene-1-carboxylate
CID 134856980
(1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 163035080
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
(5S,6S,7S,9R,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 90787160
(3E,5S,6S,9R,11E,13E,15S,16R)-6-hydroxy-5,7,9,15,16-pentamethyl-1-oxacyclohexadeca-3,11,13-triene-2,10-dione
CID 177451031

Frequently Asked Questions

What is the IUPAC name of dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione)?
The IUPAC name of dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione) (CID 139117596) is dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione).
What is the SMILES notation for dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione)?
The canonical SMILES for dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione) is C[C@@H]1C[C@]23OC(=O)C4=C2O[C@H]1[C@H](O)[C@H]3/C=C\C(=O)[C@@H](C)C[C@@H](C)C41SCCS1.C[C@@H]1C[C@]23OC(=O)C4=C2O[C@H]1[C@H](O)[C@H]3/C=C\C(=O)[C@@H](C)C[C@@H](C)C41SCCS1.ClCCl.
What is the InChIKey of dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione)?
The InChIKey is VZZSSJBHXIOFMH-GEPDZSCNSA-N. The full InChI is InChI=1S/2C21H26O5S2.CH2Cl2/c2*1-10-8-12(3)21(27-6-7-28-21)15-18-20(26-19(15)24)9-11(2)17(25-18)16(23)13(20)4-5-14(10)22;2-1-3/h2*4-5,10-13,16-17,23H,6-9H2,1-3H3;1H2/b2*5-4-;/t2*10-,11+,12+,13+,16+,17+,20+;/m00./s1.
What are the key properties of dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione)?
dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione) has a molecular weight of 930.07 g/mol, XLogP of 7.28, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;bis((1'R,2'R,3'R,4'E,7'S,9'R,14'R,16'R)-2'-hydroxy-7',9',16'-trimethylspiro[1,3-dithiolane-2,10'-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene]-6',12'-dione) is sourced from PubChem (CID 139117596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).