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

C31H49NO5Si — CID 159648932

IUPAC(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESC/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](O)/C=C/[C@@H]1C
InChIInChI=1S/C31H49NO5Si/c1-22(26-15-10-11-20-32-26)13-12-14-23(2)29-24(3)16-17-27(33)31(7,35)19-18-25(21-28(34)36-29)37-38(8,9)30(4,5)6/h10-17,20,22,24-25,27,29,33,35H,18-19,21H2,1-9H3/b13-12+,17-16+,23-14+/t22-,24+,25-,27+,29-,31-/m1/s1
InChIKeyFKQMDGOXKSLQHO-ATZRHIMVSA-N
MW543.82 g/mol
LogP6.48
Rot. Bonds6

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

(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (PubChem CID 159648932) has the molecular formula C31H49NO5Si and a molecular weight of 543.82 g/mol. Its IUPAC name is (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
PubChem CID159648932
Molecular FormulaC31H49NO5Si
Molecular Weight543.82 g/mol
Exact Mass543.34
IUPAC Name(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESC/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](O)/C=C/[C@@H]1C
InChIInChI=1S/C31H49NO5Si/c1-22(26-15-10-11-20-32-26)13-12-14-23(2)29-24(3)16-17-27(33)31(7,35)19-18-25(21-28(34)36-29)37-38(8,9)30(4,5)6/h10-17,20,22,24-25,27,29,33,35H,18-19,21H2,1-9H3/b13-12+,17-16+,23-14+/t22-,24+,25-,27+,29-,31-/m1/s1
InChIKeyFKQMDGOXKSLQHO-ATZRHIMVSA-N
XLogP6.48
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.82
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (CID 159648932) is (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](O)/C=C/[C@@H]1C.
What is the InChIKey of (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The InChIKey is FKQMDGOXKSLQHO-ATZRHIMVSA-N. The full InChI is InChI=1S/C31H49NO5Si/c1-22(26-15-10-11-20-32-26)13-12-14-23(2)29-24(3)16-17-27(33)31(7,35)19-18-25(21-28(34)36-29)37-38(8,9)30(4,5)6/h10-17,20,22,24-25,27,29,33,35H,18-19,21H2,1-9H3/b13-12+,17-16+,23-14+/t22-,24+,25-,27+,29-,31-/m1/s1.
What are the key properties of (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
(4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one has a molecular weight of 543.82 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8S,9E,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 159648932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).