(2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one

C26H38O5Si — CID 135798314

IUPAC(2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
SMILESC=C(C)[C@H]1Cc2oc(cc2CO[Si](C)(C)C(C)(C)C)/C=C(\C)C[C@@H]2C=C(C(=O)O2)C(O)C1
InChIInChI=1S/C26H38O5Si/c1-16(2)18-12-23(27)22-14-21(31-25(22)28)10-17(3)9-20-11-19(24(13-18)30-20)15-29-32(7,8)26(4,5)6/h9,11,14,18,21,23,27H,1,10,12-13,15H2,2-8H3/b17-9+/t18-,21-,23?/m1/s1
InChIKeyFNSDAEYMVSVDAJ-XFMIWDMXSA-N
MW458.67 g/mol
LogP5.95
Rot. Bonds4

About (2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one

(2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one (PubChem CID 135798314) has the molecular formula C26H38O5Si and a molecular weight of 458.67 g/mol. Its IUPAC name is (2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one.

Molecular Properties

Compound Name(2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
PubChem CID135798314
Molecular FormulaC26H38O5Si
Molecular Weight458.67 g/mol
Exact Mass458.25
IUPAC Name(2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
SMILESC=C(C)[C@H]1Cc2oc(cc2CO[Si](C)(C)C(C)(C)C)/C=C(\C)C[C@@H]2C=C(C(=O)O2)C(O)C1
InChIInChI=1S/C26H38O5Si/c1-16(2)18-12-23(27)22-14-21(31-25(22)28)10-17(3)9-20-11-19(24(13-18)30-20)15-29-32(7,8)26(4,5)6/h9,11,14,18,21,23,27H,1,10,12-13,15H2,2-8H3/b17-9+/t18-,21-,23?/m1/s1
InChIKeyFNSDAEYMVSVDAJ-XFMIWDMXSA-N
XLogP5.95
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one?
The IUPAC name of (2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one (CID 135798314) is (2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one.
What is the SMILES notation for (2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one?
The canonical SMILES for (2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one is C=C(C)[C@H]1Cc2oc(cc2CO[Si](C)(C)C(C)(C)C)/C=C(\C)C[C@@H]2C=C(C(=O)O2)C(O)C1.
What is the InChIKey of (2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one?
The InChIKey is FNSDAEYMVSVDAJ-XFMIWDMXSA-N. The full InChI is InChI=1S/C26H38O5Si/c1-16(2)18-12-23(27)22-14-21(31-25(22)28)10-17(3)9-20-11-19(24(13-18)30-20)15-29-32(7,8)26(4,5)6/h9,11,14,18,21,23,27H,1,10,12-13,15H2,2-8H3/b17-9+/t18-,21-,23?/m1/s1.
What are the key properties of (2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one?
(2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one has a molecular weight of 458.67 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one is sourced from PubChem (CID 135798314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).