(3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene

C21H28O4 — CID 18601253

IUPAC(3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene
SMILESCc1cc(CCCCOC2CCCCO2)c2c(c1)C1C(C[C@H]3O[C@@H]13)O2
InChIInChI=1S/C21H28O4/c1-13-10-14(6-2-4-8-22-18-7-3-5-9-23-18)20-15(11-13)19-16(24-20)12-17-21(19)25-17/h10-11,16-19,21H,2-9,12H2,1H3/t16?,17-,18?,19?,21-/m1/s1
InChIKeyMOXAAPROXUZSKI-NPUISUJTSA-N
MW344.45 g/mol
LogP3.88
Rot. Bonds6

About (3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene

(3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene (PubChem CID 18601253) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name(3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene
PubChem CID18601253
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene
SMILESCc1cc(CCCCOC2CCCCO2)c2c(c1)C1C(C[C@H]3O[C@@H]13)O2
InChIInChI=1S/C21H28O4/c1-13-10-14(6-2-4-8-22-18-7-3-5-9-23-18)20-15(11-13)19-16(24-20)12-17-21(19)25-17/h10-11,16-19,21H,2-9,12H2,1H3/t16?,17-,18?,19?,21-/m1/s1
InChIKeyMOXAAPROXUZSKI-NPUISUJTSA-N
XLogP3.88
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Xyloketal B Methyl Ether
CID 49798778
Xyloketal B Allenic Ether
CID 49798784
Dehydroxy Xyloketal B
CID 49798771
(3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 90682009
Xyloketal C
CID 102279087
(1S,2S,7R,9S)-12-(chloromethyl)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene
CID 9835417
(1S,2S,7R,9S)-12-(bromomethyl)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-triene
CID 9880340
Beraprost Impurity 43
CID 10131655
methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-3-enoate
CID 11198293
Beraprost Impurity 42
CID 13361662
2,9-Dimethyl-5a,10b-dihydrobenzofuro[2,3-b]benzofuran
CID 85527346
methyl (E)-4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]but-2-enoate
CID 101758103

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene?
The IUPAC name of (3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene (CID 18601253) is (3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene.
What is the SMILES notation for (3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene?
The canonical SMILES for (3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene is Cc1cc(CCCCOC2CCCCO2)c2c(c1)C1C(C[C@H]3O[C@@H]13)O2.
What is the InChIKey of (3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene?
The InChIKey is MOXAAPROXUZSKI-NPUISUJTSA-N. The full InChI is InChI=1S/C21H28O4/c1-13-10-14(6-2-4-8-22-18-7-3-5-9-23-18)20-15(11-13)19-16(24-20)12-17-21(19)25-17/h10-11,16-19,21H,2-9,12H2,1H3/t16?,17-,18?,19?,21-/m1/s1.
What are the key properties of (3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene?
(3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene has a molecular weight of 344.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-12-methyl-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene is sourced from PubChem (CID 18601253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).