(3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one

C18H32O6 — CID 134853593

IUPAC(3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one
SMILESCOCO[C@H]1CCCCC[C@H](C)OC(=O)/C=C/[C@@H](OCOC)CC1
InChIInChI=1S/C18H32O6/c1-15-7-5-4-6-8-16(22-13-20-2)9-10-17(23-14-21-3)11-12-18(19)24-15/h11-12,15-17H,4-10,13-14H2,1-3H3/b12-11+/t15-,16-,17-/m0/s1
InChIKeyNPBHHAGKNOQFHV-ZCKSSPOOSA-N
MW344.45 g/mol
LogP3.20
Rot. Bonds6

About (3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one

(3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one (PubChem CID 134853593) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one.

Molecular Properties

Compound Name(3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one
PubChem CID134853593
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name(3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one
SMILESCOCO[C@H]1CCCCC[C@H](C)OC(=O)/C=C/[C@@H](OCOC)CC1
InChIInChI=1S/C18H32O6/c1-15-7-5-4-6-8-16(22-13-20-2)9-10-17(23-14-21-3)11-12-18(19)24-15/h11-12,15-17H,4-10,13-14H2,1-3H3/b12-11+/t15-,16-,17-/m0/s1
InChIKeyNPBHHAGKNOQFHV-ZCKSSPOOSA-N
XLogP3.20
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 129383800

Frequently Asked Questions

What is the IUPAC name of (3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one?
The IUPAC name of (3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one (CID 134853593) is (3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one.
What is the SMILES notation for (3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one?
The canonical SMILES for (3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one is COCO[C@H]1CCCCC[C@H](C)OC(=O)/C=C/[C@@H](OCOC)CC1.
What is the InChIKey of (3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one?
The InChIKey is NPBHHAGKNOQFHV-ZCKSSPOOSA-N. The full InChI is InChI=1S/C18H32O6/c1-15-7-5-4-6-8-16(22-13-20-2)9-10-17(23-14-21-3)11-12-18(19)24-15/h11-12,15-17H,4-10,13-14H2,1-3H3/b12-11+/t15-,16-,17-/m0/s1.
What are the key properties of (3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one?
(3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one has a molecular weight of 344.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one is sourced from PubChem (CID 134853593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).