(1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H32O5 — CID 172523848

IUPAC(1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCCCCCCCCCOC[C@@]12C=C[C@@H](O1)C1C(=O)OC(=O)C12
InChIInChI=1S/C21H32O5/c1-2-3-4-5-6-7-8-9-10-11-14-24-15-21-13-12-16(26-21)17-18(21)20(23)25-19(17)22/h12-13,16-18H,2-11,14-15H2,1H3/t16-,17?,18?,21-/m1/s1
InChIKeyJHEZQKGRQVVFNM-FRVUEHSBSA-N
MW364.48 g/mol
LogP3.95
Rot. Bonds13

About (1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 172523848) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID172523848
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCCCCCCCCCOC[C@@]12C=C[C@@H](O1)C1C(=O)OC(=O)C12
InChIInChI=1S/C21H32O5/c1-2-3-4-5-6-7-8-9-10-11-14-24-15-21-13-12-16(26-21)17-18(21)20(23)25-19(17)22/h12-13,16-18H,2-11,14-15H2,1H3/t16-,17?,18?,21-/m1/s1
InChIKeyJHEZQKGRQVVFNM-FRVUEHSBSA-N
XLogP3.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate
CID 101391979
(1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 45141270
N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]adamantane-1-carboxamide
CID 121235245
4-(7-dodecyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl)benzoic acid
CID 102397652
(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate
CID 176825630
3-nonyloxetane-2,4-dione
CID 87532887
3,3-bis(octoxymethyl)oxetane
CID 58963686
(1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 102112116
2-ethyl-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 71274256
(3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98130066
1-dodecoxyhexadecane
CID 22256973
1-heptacosoxyheptacosane
CID 57287180

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 172523848) is (1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCCCCCCCCCCOC[C@@]12C=C[C@@H](O1)C1C(=O)OC(=O)C12.
What is the InChIKey of (1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JHEZQKGRQVVFNM-FRVUEHSBSA-N. The full InChI is InChI=1S/C21H32O5/c1-2-3-4-5-6-7-8-9-10-11-14-24-15-21-13-12-16(26-21)17-18(21)20(23)25-19(17)22/h12-13,16-18H,2-11,14-15H2,1H3/t16-,17?,18?,21-/m1/s1.
What are the key properties of (1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 364.48 g/mol, XLogP of 3.95, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 172523848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).