(3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene]

C26H40O4 — CID 123241364

IUPAC(3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene]
SMILESCC1(C2CC[C@H]3[C@@H]4CC[C@H]5CC6(CC[C@@H]5CC4=CC[C@]23C)OCCCO6)OCCO1
InChIInChI=1S/C26H40O4/c1-24-10-8-19-16-18-9-11-26(29-12-3-13-30-26)17-20(18)4-5-21(19)22(24)6-7-23(24)25(2)27-14-15-28-25/h8,18,20-23H,3-7,9-17H2,1-2H3/t18-,20+,21-,22+,23?,24+/m1/s1
InChIKeyPGWQCMJWAAXQFS-JCJGDHIGSA-N
MW416.60 g/mol
LogP5.46
Rot. Bonds1

About (3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene]

(3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene] (PubChem CID 123241364) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is (3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene].

Molecular Properties

Compound Name(3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene]
PubChem CID123241364
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name(3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene]
SMILESCC1(C2CC[C@H]3[C@@H]4CC[C@H]5CC6(CC[C@@H]5CC4=CC[C@]23C)OCCCO6)OCCO1
InChIInChI=1S/C26H40O4/c1-24-10-8-19-16-18-9-11-26(29-12-3-13-30-26)17-20(18)4-5-21(19)22(24)6-7-23(24)25(2)27-14-15-28-25/h8,18,20-23H,3-7,9-17H2,1-2H3/t18-,20+,21-,22+,23?,24+/m1/s1
InChIKeyPGWQCMJWAAXQFS-JCJGDHIGSA-N
XLogP5.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene]?
The IUPAC name of (3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene] (CID 123241364) is (3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene].
What is the SMILES notation for (3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene]?
The canonical SMILES for (3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene] is CC1(C2CC[C@H]3[C@@H]4CC[C@H]5CC6(CC[C@@H]5CC4=CC[C@]23C)OCCCO6)OCCO1.
What is the InChIKey of (3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene]?
The InChIKey is PGWQCMJWAAXQFS-JCJGDHIGSA-N. The full InChI is InChI=1S/C26H40O4/c1-24-10-8-19-16-18-9-11-26(29-12-3-13-30-26)17-20(18)4-5-21(19)22(24)6-7-23(24)25(2)27-14-15-28-25/h8,18,20-23H,3-7,9-17H2,1-2H3/t18-,20+,21-,22+,23?,24+/m1/s1.
What are the key properties of (3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene]?
(3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene] has a molecular weight of 416.60 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,8'S,11'S,12'S,16'S)-16'-methyl-15'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxane-2,6'-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-ene] is sourced from PubChem (CID 123241364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).