(1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one

C23H40O6 — CID 138967742

IUPAC(1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one
SMILESCCCCC[C@@H]1CCCCC[C@@H](OCOC)C[C@@H]2OC(C)(C)O[C@@H]2/C=C/C(=O)O1
InChIInChI=1S/C23H40O6/c1-5-6-8-11-18-12-9-7-10-13-19(26-17-25-4)16-21-20(14-15-22(24)27-18)28-23(2,3)29-21/h14-15,18-21H,5-13,16-17H2,1-4H3/b15-14+/t18-,19-,20-,21+/m1/s1
InChIKeyGAVOPJGHYLGIFD-LUOAJIDZSA-N
MW412.57 g/mol
LogP4.90
Rot. Bonds7

About (1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one

(1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one (PubChem CID 138967742) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is (1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one.

Molecular Properties

Compound Name(1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one
PubChem CID138967742
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name(1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one
SMILESCCCCC[C@@H]1CCCCC[C@@H](OCOC)C[C@@H]2OC(C)(C)O[C@@H]2/C=C/C(=O)O1
InChIInChI=1S/C23H40O6/c1-5-6-8-11-18-12-9-7-10-13-19(26-17-25-4)16-21-20(14-15-22(24)27-18)28-23(2,3)29-21/h14-15,18-21H,5-13,16-17H2,1-4H3/b15-14+/t18-,19-,20-,21+/m1/s1
InChIKeyGAVOPJGHYLGIFD-LUOAJIDZSA-N
XLogP4.90
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one with MolForge

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Related Compounds

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(3E,6R,9E,11R,14R)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
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CID 10382771
ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate
CID 10714243
(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one
CID 11336816
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Frequently Asked Questions

What is the IUPAC name of (1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one?
The IUPAC name of (1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one (CID 138967742) is (1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one.
What is the SMILES notation for (1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one?
The canonical SMILES for (1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one is CCCCC[C@@H]1CCCCC[C@@H](OCOC)C[C@@H]2OC(C)(C)O[C@@H]2/C=C/C(=O)O1.
What is the InChIKey of (1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one?
The InChIKey is GAVOPJGHYLGIFD-LUOAJIDZSA-N. The full InChI is InChI=1S/C23H40O6/c1-5-6-8-11-18-12-9-7-10-13-19(26-17-25-4)16-21-20(14-15-22(24)27-18)28-23(2,3)29-21/h14-15,18-21H,5-13,16-17H2,1-4H3/b15-14+/t18-,19-,20-,21+/m1/s1.
What are the key properties of (1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one?
(1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one has a molecular weight of 412.57 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,6R,12R,14S)-12-(methoxymethoxy)-16,16-dimethyl-6-pentyl-5,15,17-trioxabicyclo[12.3.0]heptadec-2-en-4-one is sourced from PubChem (CID 138967742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).