(1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one

C20H30O2 — CID 156581284

IUPAC(1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one
SMILESCC1=C2C(=O)OC[C@@]2(C)[C@@H]2C[C@@H]3CC[C@@H](C)[C@@]2(CC1)C3(C)C
InChIInChI=1S/C20H30O2/c1-12-8-9-20-13(2)6-7-14(18(20,3)4)10-15(20)19(5)11-22-17(21)16(12)19/h13-15H,6-11H2,1-5H3/t13-,14+,15+,19+,20-/m1/s1
InChIKeyYMLJOCZBFICBMJ-NKXKCKCESA-N
MW302.46 g/mol
LogP4.74
Rot. Bonds

About (1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one

(1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one (PubChem CID 156581284) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one.

Molecular Properties

Compound Name(1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one
PubChem CID156581284
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one
SMILESCC1=C2C(=O)OC[C@@]2(C)[C@@H]2C[C@@H]3CC[C@@H](C)[C@@]2(CC1)C3(C)C
InChIInChI=1S/C20H30O2/c1-12-8-9-20-13(2)6-7-14(18(20,3)4)10-15(20)19(5)11-22-17(21)16(12)19/h13-15H,6-11H2,1-5H3/t13-,14+,15+,19+,20-/m1/s1
InChIKeyYMLJOCZBFICBMJ-NKXKCKCESA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-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,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one?
The IUPAC name of (1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one (CID 156581284) is (1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one.
What is the SMILES notation for (1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one?
The canonical SMILES for (1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one is CC1=C2C(=O)OC[C@@]2(C)[C@@H]2C[C@@H]3CC[C@@H](C)[C@@]2(CC1)C3(C)C.
What is the InChIKey of (1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one?
The InChIKey is YMLJOCZBFICBMJ-NKXKCKCESA-N. The full InChI is InChI=1S/C20H30O2/c1-12-8-9-20-13(2)6-7-14(18(20,3)4)10-15(20)19(5)11-22-17(21)16(12)19/h13-15H,6-11H2,1-5H3/t13-,14+,15+,19+,20-/m1/s1.
What are the key properties of (1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one?
(1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one has a molecular weight of 302.46 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R,12S,15R)-4,9,15,16,16-pentamethyl-7-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-6-one is sourced from PubChem (CID 156581284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).