(1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde

C20H32O2 — CID 87169566

IUPAC(1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde
SMILESC[C@@H]1CC[C@H]2C[C@@H]3[C@H](C=O)C(=O)CC[C@@]3(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C20H32O2/c1-13-5-6-14-11-17-15(12-21)18(22)8-10-20(17,4)9-7-16(13)19(14,2)3/h12-17H,5-11H2,1-4H3/t13-,14+,15+,16+,17-,20-/m1/s1
InChIKeyGWCYKYWVWMJGSW-SPABQMGBSA-N
MW304.47 g/mol
LogP4.66
Rot. Bonds1

About (1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde

(1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde (PubChem CID 87169566) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde.

Molecular Properties

Compound Name(1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde
PubChem CID87169566
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde
SMILESC[C@@H]1CC[C@H]2C[C@@H]3[C@H](C=O)C(=O)CC[C@@]3(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C20H32O2/c1-13-5-6-14-11-17-15(12-21)18(22)8-10-20(17,4)9-7-16(13)19(14,2)3/h12-17H,5-11H2,1-4H3/t13-,14+,15+,16+,17-,20-/m1/s1
InChIKeyGWCYKYWVWMJGSW-SPABQMGBSA-N
XLogP4.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde?
The IUPAC name of (1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde (CID 87169566) is (1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde.
What is the SMILES notation for (1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde?
The canonical SMILES for (1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde is C[C@@H]1CC[C@H]2C[C@@H]3[C@H](C=O)C(=O)CC[C@@]3(C)CC[C@@H]1C2(C)C.
What is the InChIKey of (1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde?
The InChIKey is GWCYKYWVWMJGSW-SPABQMGBSA-N. The full InChI is InChI=1S/C20H32O2/c1-13-5-6-14-11-17-15(12-21)18(22)8-10-20(17,4)9-7-16(13)19(14,2)3/h12-17H,5-11H2,1-4H3/t13-,14+,15+,16+,17-,20-/m1/s1.
What are the key properties of (1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde?
(1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde has a molecular weight of 304.47 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,8R,11S,12R)-8,12,15,15-tetramethyl-5-oxotricyclo[9.3.1.03,8]pentadecane-4-carbaldehyde is sourced from PubChem (CID 87169566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).