(1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one

C38H68O10Si2 — CID 10652584

IUPAC(1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one
SMILESCOCO[C@H]1[C@H](OCOC)[C@@]2(CO[Si](C)(C)C(C)(C)C)OC[C@]3(C(=O)C=C4[C@H](C)C5(CC[C@]4(C)[C@@H]13)OCCO5)[C@H]2CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H68O10Si2/c1-26-27-21-29(39)36-22-46-37(23-48-50(13,14)34(5,6)7,28(36)15-18-47-49(11,12)33(2,3)4)32(43-25-41-10)30(42-24-40-9)31(36)35(27,8)16-17-38(26)44-19-20-45-38/h21,26,28,30-32H,15-20,22-25H2,1-14H3/t26-,28+,30+,31+,32-,35-,36+,37-/m0/s1
InChIKeyNUPICMHHUDTCJI-SLOSPYBHSA-N
MW741.12 g/mol
LogP7.09
Rot. Bonds13

About (1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one

(1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one (PubChem CID 10652584) has the molecular formula C38H68O10Si2 and a molecular weight of 741.12 g/mol. Its IUPAC name is (1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one.

Molecular Properties

Compound Name(1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one
PubChem CID10652584
Molecular FormulaC38H68O10Si2
Molecular Weight741.12 g/mol
Exact Mass740.44
IUPAC Name(1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one
SMILESCOCO[C@H]1[C@H](OCOC)[C@@]2(CO[Si](C)(C)C(C)(C)C)OC[C@]3(C(=O)C=C4[C@H](C)C5(CC[C@]4(C)[C@@H]13)OCCO5)[C@H]2CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H68O10Si2/c1-26-27-21-29(39)36-22-46-37(23-48-50(13,14)34(5,6)7,28(36)15-18-47-49(11,12)33(2,3)4)32(43-25-41-10)30(42-24-40-9)31(36)35(27,8)16-17-38(26)44-19-20-45-38/h21,26,28,30-32H,15-20,22-25H2,1-14H3/t26-,28+,30+,31+,32-,35-,36+,37-/m0/s1
InChIKeyNUPICMHHUDTCJI-SLOSPYBHSA-N
XLogP7.09
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.12
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one?
The IUPAC name of (1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one (CID 10652584) is (1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one.
What is the SMILES notation for (1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one?
The canonical SMILES for (1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one is COCO[C@H]1[C@H](OCOC)[C@@]2(CO[Si](C)(C)C(C)(C)C)OC[C@]3(C(=O)C=C4[C@H](C)C5(CC[C@]4(C)[C@@H]13)OCCO5)[C@H]2CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one?
The InChIKey is NUPICMHHUDTCJI-SLOSPYBHSA-N. The full InChI is InChI=1S/C38H68O10Si2/c1-26-27-21-29(39)36-22-46-37(23-48-50(13,14)34(5,6)7,28(36)15-18-47-49(11,12)33(2,3)4)32(43-25-41-10)30(42-24-40-9)31(36)35(27,8)16-17-38(26)44-19-20-45-38/h21,26,28,30-32H,15-20,22-25H2,1-14H3/t26-,28+,30+,31+,32-,35-,36+,37-/m0/s1.
What are the key properties of (1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one?
(1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one has a molecular weight of 741.12 g/mol, XLogP of 7.09, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S,9'R,10'R,11'R,12'S,13'R,16'R)-16'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13'-[[tert-butyl(dimethyl)silyl]oxymethyl]-11',12'-bis(methoxymethoxy)-5',9'-dimethylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[11.2.1.01,10.04,9]hexadec-3-ene]-2'-one is sourced from PubChem (CID 10652584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).