(4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C33H62O5Si2 — CID 162445784

IUPAC(4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESC/C(=C\C=C\[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)[C@@H](O)/C=C/[C@@H]1C
InChIInChI=1S/C33H62O5Si2/c1-24(23-36-39(11,12)32(5,6)7)16-15-17-26(3)31-27(4)19-21-29(34)25(2)18-20-28(22-30(35)37-31)38-40(13,14)33(8,9)10/h15-17,19,21,24-25,27-29,31,34H,18,20,22-23H2,1-14H3/b16-15+,21-19+,26-17+/t24-,25+,27+,28-,29+,31-/m1/s1
InChIKeyWRVHGAQXRPAEEN-NGEWGHJKSA-N
MW595.03 g/mol
LogP8.82
Rot. Bonds8

About (4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one

(4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 162445784) has the molecular formula C33H62O5Si2 and a molecular weight of 595.03 g/mol. Its IUPAC name is (4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID162445784
Molecular FormulaC33H62O5Si2
Molecular Weight595.03 g/mol
Exact Mass594.41
IUPAC Name(4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESC/C(=C\C=C\[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)[C@@H](O)/C=C/[C@@H]1C
InChIInChI=1S/C33H62O5Si2/c1-24(23-36-39(11,12)32(5,6)7)16-15-17-26(3)31-27(4)19-21-29(34)25(2)18-20-28(22-30(35)37-31)38-40(13,14)33(8,9)10/h15-17,19,21,24-25,27-29,31,34H,18,20,22-23H2,1-14H3/b16-15+,21-19+,26-17+/t24-,25+,27+,28-,29+,31-/m1/s1
InChIKeyWRVHGAQXRPAEEN-NGEWGHJKSA-N
XLogP8.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.03
LogP ≤ 58.82
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 162445784) is (4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one is C/C(=C\C=C\[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)[C@@H](O)/C=C/[C@@H]1C.
What is the InChIKey of (4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is WRVHGAQXRPAEEN-NGEWGHJKSA-N. The full InChI is InChI=1S/C33H62O5Si2/c1-24(23-36-39(11,12)32(5,6)7)16-15-17-26(3)31-27(4)19-21-29(34)25(2)18-20-28(22-30(35)37-31)38-40(13,14)33(8,9)10/h15-17,19,21,24-25,27-29,31,34H,18,20,22-23H2,1-14H3/b16-15+,21-19+,26-17+/t24-,25+,27+,28-,29+,31-/m1/s1.
What are the key properties of (4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
(4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 595.03 g/mol, XLogP of 8.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8R,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E,6R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methylhepta-2,4-dien-2-yl]-8-hydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 162445784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).