(3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one

C26H46O4Si — CID 91460343

IUPAC(3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one
SMILESC=C(CC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)C=C(C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C26H46O4Si/c1-13-17(3)24(30-31(11,12)26(8,9)10)20(6)22(27)18(4)14-16(2)15-19(5)23-21(7)25(28)29-23/h14,18-21,23-24H,3,13,15H2,1-2,4-12H3/t18-,19+,20-,21+,23+,24-/m0/s1
InChIKeyHWSHSXBVZNDASO-KSSSERLJSA-N
MW450.74 g/mol
LogP6.72
Rot. Bonds11

About (3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one

(3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one (PubChem CID 91460343) has the molecular formula C26H46O4Si and a molecular weight of 450.74 g/mol. Its IUPAC name is (3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one
PubChem CID91460343
Molecular FormulaC26H46O4Si
Molecular Weight450.74 g/mol
Exact Mass450.32
IUPAC Name(3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one
SMILESC=C(CC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)C=C(C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C26H46O4Si/c1-13-17(3)24(30-31(11,12)26(8,9)10)20(6)22(27)18(4)14-16(2)15-19(5)23-21(7)25(28)29-23/h14,18-21,23-24H,3,13,15H2,1-2,4-12H3/t18-,19+,20-,21+,23+,24-/m0/s1
InChIKeyHWSHSXBVZNDASO-KSSSERLJSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.74
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'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 (3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one?
The IUPAC name of (3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one (CID 91460343) is (3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one.
What is the SMILES notation for (3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one?
The canonical SMILES for (3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one is C=C(CC)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)C=C(C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one?
The InChIKey is HWSHSXBVZNDASO-KSSSERLJSA-N. The full InChI is InChI=1S/C26H46O4Si/c1-13-17(3)24(30-31(11,12)26(8,9)10)20(6)22(27)18(4)14-16(2)15-19(5)23-21(7)25(28)29-23/h14,18-21,23-24H,3,13,15H2,1-2,4-12H3/t18-,19+,20-,21+,23+,24-/m0/s1.
What are the key properties of (3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one?
(3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one has a molecular weight of 450.74 g/mol, XLogP of 6.72, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(2R,6S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyl-10-methylidene-7-oxododec-4-en-2-yl]-3-methyloxetan-2-one is sourced from PubChem (CID 91460343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).