(2E,5S,9S,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),2,13-trien-7-one

C26H40O5Si — CID 135722621

IUPAC(2E,5S,9S,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),2,13-trien-7-one
SMILESC=C(C)[C@H]1Cc2oc(cc2CO[Si](C)(C)C(C)(C)C)/C=C(\C)C[C@@H]2CC(C(=O)O2)[C@@H](O)C1
InChIInChI=1S/C26H40O5Si/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/h9,11,18,21-23,27H,1,10,12-15H2,2-8H3/b17-9+/t18-,21-,22?,23+/m1/s1
InChIKeyINAJGSQEIRQAFD-BWVRXHJZSA-N
MW460.69 g/mol
LogP6.03
Rot. Bonds4

About (2E,5S,9S,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),2,13-trien-7-one

(2E,5S,9S,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),2,13-trien-7-one (PubChem CID 135722621) has the molecular formula C26H40O5Si and a molecular weight of 460.69 g/mol. Its IUPAC name is (2E,5S,9S,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),2,13-trien-7-one.

Molecular Properties

Compound Name(2E,5S,9S,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),2,13-trien-7-one
PubChem CID135722621
Molecular FormulaC26H40O5Si
Molecular Weight460.69 g/mol
Exact Mass460.26
IUPAC Name(2E,5S,9S,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),2,13-trien-7-one
SMILESC=C(C)[C@H]1Cc2oc(cc2CO[Si](C)(C)C(C)(C)C)/C=C(\C)C[C@@H]2CC(C(=O)O2)[C@@H](O)C1
InChIInChI=1S/C26H40O5Si/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/h9,11,18,21-23,27H,1,10,12-15H2,2-8H3/b17-9+/t18-,21-,22?,23+/m1/s1
InChIKeyINAJGSQEIRQAFD-BWVRXHJZSA-N
XLogP6.03
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.69
LogP ≤ 56.03
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'}

Analyze (2E,5S,9S,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),2,13-trien-7-one with MolForge

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Related Compounds

(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
[(2E,5S,9R,11R)-14-(hydroxymethyl)-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-trien-9-yl] acetate
CID 135845083
tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
CID 10571207
tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
CID 24939567
methyl (2E,5R,8S,11S,17R)-17-acetyloxy-8-hydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,13-triene-14-carboxylate
CID 162988251
tert-butyl-[(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane
CID 11652059
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 124639963
tert-butyl-[[2-(cyclopropylmethyl)phenyl]methoxy]-dimethylsilane
CID 142662334
14-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),13-dien-9-one
CID 100982896
(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 71573791
tert-butyl-dimethyl-[2-[2-methyl-4,5-bis(prop-1-en-2-yl)cyclohexen-1-yl]ethoxy]silane
CID 57332924
tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thiophen-3-yl]methoxy]-dimethylsilane
CID 10690703

Frequently Asked Questions

What is the IUPAC name of (2E,5S,9S,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),2,13-trien-7-one?
The IUPAC name of (2E,5S,9S,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),2,13-trien-7-one (CID 135722621) is (2E,5S,9S,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),2,13-trien-7-one.
What is the SMILES notation for (2E,5S,9S,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),2,13-trien-7-one?
The canonical SMILES for (2E,5S,9S,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),2,13-trien-7-one is C=C(C)[C@H]1Cc2oc(cc2CO[Si](C)(C)C(C)(C)C)/C=C(\C)C[C@@H]2CC(C(=O)O2)[C@@H](O)C1.
What is the InChIKey of (2E,5S,9S,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),2,13-trien-7-one?
The InChIKey is INAJGSQEIRQAFD-BWVRXHJZSA-N. The full InChI is InChI=1S/C26H40O5Si/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/h9,11,18,21-23,27H,1,10,12-15H2,2-8H3/b17-9+/t18-,21-,22?,23+/m1/s1.
What are the key properties of (2E,5S,9S,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),2,13-trien-7-one?
(2E,5S,9S,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),2,13-trien-7-one has a molecular weight of 460.69 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,9S,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),2,13-trien-7-one is sourced from PubChem (CID 135722621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).