(11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione

C62H56O12 — CID 56927572

IUPAC(11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione
SMILESCO[C@H]1COC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2-c2c(cc(OCc3ccccc3)c(OCc3ccccc3)c2OCc2ccccc2)C(=O)OC[C@@H]1OC
InChIInChI=1S/C62H56O12/c1-65-53-41-73-61(63)49-33-51(67-35-43-21-9-3-10-22-43)57(69-37-45-25-13-5-14-26-45)59(71-39-47-29-17-7-18-30-47)55(49)56-50(62(64)74-42-54(53)66-2)34-52(68-36-44-23-11-4-12-24-44)58(70-38-46-27-15-6-16-28-46)60(56)72-40-48-31-19-8-20-32-48/h3-34,53-54H,35-42H2,1-2H3/t53-,54-/m0/s1
InChIKeyBXAZFIFBRHSWFF-PJYGOTMFSA-N
MW993.12 g/mol
LogP12.18
Rot. Bonds20

About (11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione

(11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione (PubChem CID 56927572) has the molecular formula C62H56O12 and a molecular weight of 993.12 g/mol. Its IUPAC name is (11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione.

Molecular Properties

Compound Name(11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione
PubChem CID56927572
Molecular FormulaC62H56O12
Molecular Weight993.12 g/mol
Exact Mass992.38
IUPAC Name(11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione
SMILESCO[C@H]1COC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2-c2c(cc(OCc3ccccc3)c(OCc3ccccc3)c2OCc2ccccc2)C(=O)OC[C@@H]1OC
InChIInChI=1S/C62H56O12/c1-65-53-41-73-61(63)49-33-51(67-35-43-21-9-3-10-22-43)57(69-37-45-25-13-5-14-26-45)59(71-39-47-29-17-7-18-30-47)55(49)56-50(62(64)74-42-54(53)66-2)34-52(68-36-44-23-11-4-12-24-44)58(70-38-46-27-15-6-16-28-46)60(56)72-40-48-31-19-8-20-32-48/h3-34,53-54H,35-42H2,1-2H3/t53-,54-/m0/s1
InChIKeyBXAZFIFBRHSWFF-PJYGOTMFSA-N
XLogP12.18
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.12
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione with MolForge

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Related Compounds

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CID 134850611
3,5,17,19-tetrakis(methoxymethoxy)-4-(naphthalen-2-ylmethoxy)-18-phenylmethoxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
CID 73058409
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(10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
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4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
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ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
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2-(6-carboxy-2,3-dimethyl-4-phenylmethoxyphenyl)-3,4-dimethyl-5-phenylmethoxybenzoic acid;3,4,5,18,19,20-hexahydroxy-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione;3,4,19,20-tetramethyl-5,18-bis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione
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(9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one
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Frequently Asked Questions

What is the IUPAC name of (11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione?
The IUPAC name of (11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione (CID 56927572) is (11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione.
What is the SMILES notation for (11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione?
The canonical SMILES for (11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione is CO[C@H]1COC(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2-c2c(cc(OCc3ccccc3)c(OCc3ccccc3)c2OCc2ccccc2)C(=O)OC[C@@H]1OC.
What is the InChIKey of (11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione?
The InChIKey is BXAZFIFBRHSWFF-PJYGOTMFSA-N. The full InChI is InChI=1S/C62H56O12/c1-65-53-41-73-61(63)49-33-51(67-35-43-21-9-3-10-22-43)57(69-37-45-25-13-5-14-26-45)59(71-39-47-29-17-7-18-30-47)55(49)56-50(62(64)74-42-54(53)66-2)34-52(68-36-44-23-11-4-12-24-44)58(70-38-46-27-15-6-16-28-46)60(56)72-40-48-31-19-8-20-32-48/h3-34,53-54H,35-42H2,1-2H3/t53-,54-/m0/s1.
What are the key properties of (11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione?
(11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione has a molecular weight of 993.12 g/mol, XLogP of 12.18, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione is sourced from PubChem (CID 56927572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).