methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate

C26H42O8 — CID 122226192

IUPACmethyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate
SMILESCOC(=O)C[C@@H](OC)[C@@H](C)C(=O)[C@H](C)/C=C(\C)[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C26H42O8/c1-15-9-8-10-16(2)25(34-26(31)24(30)20(27)12-11-15)18(4)13-17(3)23(29)19(5)21(32-6)14-22(28)33-7/h11-13,15-17,19-21,24-25,27,30H,8-10,14H2,1-7H3/b12-11+,18-13+/t15-,16+,17-,19-,20-,21-,24-,25+/m1/s1
InChIKeyIUNJRFODNDCVSQ-DJROVORWSA-N
MW482.61 g/mol
LogP3.00
Rot. Bonds8

About methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate

methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate (PubChem CID 122226192) has the molecular formula C26H42O8 and a molecular weight of 482.61 g/mol. Its IUPAC name is methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate.

Molecular Properties

Compound Namemethyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate
PubChem CID122226192
Molecular FormulaC26H42O8
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Namemethyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate
SMILESCOC(=O)C[C@@H](OC)[C@@H](C)C(=O)[C@H](C)/C=C(\C)[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C26H42O8/c1-15-9-8-10-16(2)25(34-26(31)24(30)20(27)12-11-15)18(4)13-17(3)23(29)19(5)21(32-6)14-22(28)33-7/h11-13,15-17,19-21,24-25,27,30H,8-10,14H2,1-7H3/b12-11+,18-13+/t15-,16+,17-,19-,20-,21-,24-,25+/m1/s1
InChIKeyIUNJRFODNDCVSQ-DJROVORWSA-N
XLogP3.00
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate?
The IUPAC name of methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate (CID 122226192) is methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate.
What is the SMILES notation for methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate?
The canonical SMILES for methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate is COC(=O)C[C@@H](OC)[C@@H](C)C(=O)[C@H](C)/C=C(\C)[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]1C.
What is the InChIKey of methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate?
The InChIKey is IUNJRFODNDCVSQ-DJROVORWSA-N. The full InChI is InChI=1S/C26H42O8/c1-15-9-8-10-16(2)25(34-26(31)24(30)20(27)12-11-15)18(4)13-17(3)23(29)19(5)21(32-6)14-22(28)33-7/h11-13,15-17,19-21,24-25,27,30H,8-10,14H2,1-7H3/b12-11+,18-13+/t15-,16+,17-,19-,20-,21-,24-,25+/m1/s1.
What are the key properties of methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate?
methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate has a molecular weight of 482.61 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R,4R,6R)-8-[(2S,3S,7R,8E,10R,11R)-10,11-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-8-en-2-yl]-3-methoxy-4,6-dimethyl-5-oxonon-7-enoate is sourced from PubChem (CID 122226192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).