(9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one

C15H26O5 — CID 91245271

IUPAC(9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one
SMILESCOCO[C@H]1[C@H](C)COC(=O)CCCCC=C[C@@H]1OC
InChIInChI=1S/C15H26O5/c1-12-10-19-14(16)9-7-5-4-6-8-13(18-3)15(12)20-11-17-2/h6,8,12-13,15H,4-5,7,9-11H2,1-3H3/t12-,13+,15+/m1/s1
InChIKeyUDTQXHGDRHEQMX-IPYPFGDCSA-N
MW286.37 g/mol
LogP2.30
Rot. Bonds4

About (9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one

(9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one (PubChem CID 91245271) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one.

Molecular Properties

Compound Name(9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one
PubChem CID91245271
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one
SMILESCOCO[C@H]1[C@H](C)COC(=O)CCCCC=C[C@@H]1OC
InChIInChI=1S/C15H26O5/c1-12-10-19-14(16)9-7-5-4-6-8-13(18-3)15(12)20-11-17-2/h6,8,12-13,15H,4-5,7,9-11H2,1-3H3/t12-,13+,15+/m1/s1
InChIKeyUDTQXHGDRHEQMX-IPYPFGDCSA-N
XLogP2.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one
CID 53381683
ethyl (E,2S,5R)-5-acetyloxy-2-butylhex-3-enoate
CID 102407306
[3-acetyloxy-6-(2-ethylhexoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135015335
[3-acetyloxy-6-(5-methylhexan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135024642
[(E,3S)-8-(methoxymethoxy)-2-methyloct-4-en-3-yl] 4-methylpentanoate
CID 11324054
[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate
CID 11359238
(7E,9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one
CID 57586747
(7E,9S,10S,11R)-10-hydroxy-9-methoxy-11-methyl-1-oxacyclododec-7-en-2-one
CID 57586768
[(2R,3S,4S)-4-methoxy-3-(methoxymethoxy)-2-methylhex-5-enyl] hept-6-enoate
CID 57586771
[(3Z,6S,7S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate
CID 58516355
methyl (3S)-3-[(E)-2-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]hexanoate
CID 59100011
[(3Z,5R,6S,8E)-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8-dien-6-yl] acetate
CID 67992699

Frequently Asked Questions

What is the IUPAC name of (9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one?
The IUPAC name of (9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one (CID 91245271) is (9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one.
What is the SMILES notation for (9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one?
The canonical SMILES for (9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one is COCO[C@H]1[C@H](C)COC(=O)CCCCC=C[C@@H]1OC.
What is the InChIKey of (9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one?
The InChIKey is UDTQXHGDRHEQMX-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H26O5/c1-12-10-19-14(16)9-7-5-4-6-8-13(18-3)15(12)20-11-17-2/h6,8,12-13,15H,4-5,7,9-11H2,1-3H3/t12-,13+,15+/m1/s1.
What are the key properties of (9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one?
(9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one has a molecular weight of 286.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S,11R)-9-methoxy-10-(methoxymethoxy)-11-methyl-1-oxacyclododec-7-en-2-one is sourced from PubChem (CID 91245271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).