(1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one

C26H42O7 — CID 134959310

IUPAC(1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one
SMILESC=C1[C@@H](OCOC)CC[C@@]2(C)CC(=O)C3=C(C)[C@@H](OCOC)C[C@@H]([C@@H](OCOC)[C@H]12)C3(C)C
InChIInChI=1S/C26H42O7/c1-16-20(31-13-28-6)9-10-26(5)12-19(27)22-17(2)21(32-14-29-7)11-18(25(22,3)4)24(23(16)26)33-15-30-8/h18,20-21,23-24H,1,9-15H2,2-8H3/t18-,20-,21-,23-,24+,26-/m0/s1
InChIKeyBAVRHVGLEUHQRK-JTELSQPYSA-N
MW466.62 g/mol
LogP4.26
Rot. Bonds9

About (1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one

(1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one (PubChem CID 134959310) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is (1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one.

Molecular Properties

Compound Name(1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one
PubChem CID134959310
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name(1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one
SMILESC=C1[C@@H](OCOC)CC[C@@]2(C)CC(=O)C3=C(C)[C@@H](OCOC)C[C@@H]([C@@H](OCOC)[C@H]12)C3(C)C
InChIInChI=1S/C26H42O7/c1-16-20(31-13-28-6)9-10-26(5)12-19(27)22-17(2)21(32-14-29-7)11-18(25(22,3)4)24(23(16)26)33-15-30-8/h18,20-21,23-24H,1,9-15H2,2-8H3/t18-,20-,21-,23-,24+,26-/m0/s1
InChIKeyBAVRHVGLEUHQRK-JTELSQPYSA-N
XLogP4.26
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one?
The IUPAC name of (1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one (CID 134959310) is (1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one.
What is the SMILES notation for (1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one?
The canonical SMILES for (1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one is C=C1[C@@H](OCOC)CC[C@@]2(C)CC(=O)C3=C(C)[C@@H](OCOC)C[C@@H]([C@@H](OCOC)[C@H]12)C3(C)C.
What is the InChIKey of (1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one?
The InChIKey is BAVRHVGLEUHQRK-JTELSQPYSA-N. The full InChI is InChI=1S/C26H42O7/c1-16-20(31-13-28-6)9-10-26(5)12-19(27)22-17(2)21(32-14-29-7)11-18(25(22,3)4)24(23(16)26)33-15-30-8/h18,20-21,23-24H,1,9-15H2,2-8H3/t18-,20-,21-,23-,24+,26-/m0/s1.
What are the key properties of (1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one?
(1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one has a molecular weight of 466.62 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S,8S,13S)-2,5,13-tris(methoxymethoxy)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-10-one is sourced from PubChem (CID 134959310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).