(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

C33H60O5Si — CID 56930011

IUPAC(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
SMILESC/C1=C\C[C@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H]2C[C@@H](C)O[Si](C(C)(C)C)(C(C)(C)C)O2)OC(=O)CCC[C@H](O)[C@@H](C)C1
InChIInChI=1S/C33H60O5Si/c1-22-16-17-29(36-31(35)15-13-14-28(34)24(3)18-22)25(4)19-23(2)20-26(5)30-21-27(6)37-39(38-30,32(7,8)9)33(10,11)12/h16,20,24-30,34H,13-15,17-19,21H2,1-12H3/b22-16+,23-20+/t24-,25-,26+,27+,28-,29+,30+/m0/s1
InChIKeyIHAAJZPLBSTJRB-WRFDLULRSA-N
MW564.92 g/mol
LogP8.65
Rot. Bonds5

About (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

(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 (PubChem CID 56930011) has the molecular formula C33H60O5Si and a molecular weight of 564.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56930011
Molecular FormulaC33H60O5Si
Molecular Weight564.92 g/mol
Exact Mass564.42
IUPAC Name(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
SMILESC/C1=C\C[C@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H]2C[C@@H](C)O[Si](C(C)(C)C)(C(C)(C)C)O2)OC(=O)CCC[C@H](O)[C@@H](C)C1
InChIInChI=1S/C33H60O5Si/c1-22-16-17-29(36-31(35)15-13-14-28(34)24(3)18-22)25(4)19-23(2)20-26(5)30-21-27(6)37-39(38-30,32(7,8)9)33(10,11)12/h16,20,24-30,34H,13-15,17-19,21H2,1-12H3/b22-16+,23-20+/t24-,25-,26+,27+,28-,29+,30+/m0/s1
InChIKeyIHAAJZPLBSTJRB-WRFDLULRSA-N
XLogP8.65
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.92
LogP ≤ 58.65
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 (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Griseochelin calcium salt
CID 5478004
(5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]oxan-2-one
CID 101054774
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
CID 10838207
(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 (E,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 71601426
ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 102104116
(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
(4S,6S)-6-((4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis((triethylsilyl)oxy)pentadeca-6,10,14-trien-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 102497066
[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 134867137
2-[(2S,4R,6S)-6-[(2S)-3-[(2R,3S,6S)-6-[(E,2S)-2-hydroxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-2-methoxypropyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
CID 134872622
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(E,2S)-4-methyl-6-[(7R,9S)-7-methyl-6,10-dioxaspiro[4.5]decan-9-yl]hex-4-en-2-yl]-1-oxacyclododec-9-en-2-one
CID 134878731

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C\C[C@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H]2C[C@@H](C)O[Si](C(C)(C)C)(C(C)(C)C)O2)OC(=O)CCC[C@H](O)[C@@H](C)C1.
What is the InChIKey of (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?
The InChIKey is IHAAJZPLBSTJRB-WRFDLULRSA-N. The full InChI is InChI=1S/C33H60O5Si/c1-22-16-17-29(36-31(35)15-13-14-28(34)24(3)18-22)25(4)19-23(2)20-26(5)30-21-27(6)37-39(38-30,32(7,8)9)33(10,11)12/h16,20,24-30,34H,13-15,17-19,21H2,1-12H3/b22-16+,23-20+/t24-,25-,26+,27+,28-,29+,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 564.92 g/mol, XLogP of 8.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56930011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).