(6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one

C21H40O3Si — CID 140658617

IUPAC(6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one
SMILESCC(C)[C@H]1C/C=C\C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)O1
InChIInChI=1S/C21H40O3Si/c1-16(2)18-13-10-9-12-17(3)19(14-11-15-20(22)23-18)24-25(7,8)21(4,5)6/h9-10,16-19H,11-15H2,1-8H3/b10-9-/t17-,18+,19-/m0/s1
InChIKeyMHCLUZOAWKDPFG-ACBYSDGPSA-N
MW368.63 g/mol
LogP6.10
Rot. Bonds3

About (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one

(6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one (PubChem CID 140658617) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one
PubChem CID140658617
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name(6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one
SMILESCC(C)[C@H]1C/C=C\C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)O1
InChIInChI=1S/C21H40O3Si/c1-16(2)18-13-10-9-12-17(3)19(14-11-15-20(22)23-18)24-25(7,8)21(4,5)6/h9-10,16-19H,11-15H2,1-8H3/b10-9-/t17-,18+,19-/m0/s1
InChIKeyMHCLUZOAWKDPFG-ACBYSDGPSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one
CID 10914388
(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one
CID 10941869
(6Z,8aS,9R,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,8,8a,9,10,11,11a-octahydro-1H-cyclopenta[d]oxecin-2-one
CID 11120908
tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11372492
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(3S,4R)-4-[(E,2R,3R,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-3,5-dimethylnon-7-enyl]-3-ethyloxetan-2-one
CID 11495287
tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11718207
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(2S)-4-oxopentan-2-yl]-1-oxacyclododec-9-en-2-one
CID 12000578
ethyl (4S)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-enoate
CID 12170568
(4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 21722574
(6S,7S,9E,12R)-12-[(E,2S,6R)-6-[(4R,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-4-methylhept-4-en-2-yl]-6-hydroxy-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 56930011
(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065

Frequently Asked Questions

What is the IUPAC name of (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one (CID 140658617) is (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one is CC(C)[C@H]1C/C=C\C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CCCC(=O)O1.
What is the InChIKey of (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one?
The InChIKey is MHCLUZOAWKDPFG-ACBYSDGPSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-16(2)18-13-10-9-12-17(3)19(14-11-15-20(22)23-18)24-25(7,8)21(4,5)6/h9-10,16-19H,11-15H2,1-8H3/b10-9-/t17-,18+,19-/m0/s1.
What are the key properties of (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one?
(6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one has a molecular weight of 368.63 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,9Z,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 140658617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).