(1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde

C21H32O3 — CID 134980372

IUPAC(1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde
SMILESC/C1=C\CC[C@@]2(C)O[C@]2(C)C(=O)[C@@H]2CC[C@@H](C)[C@@](C)(CC1)[C@@H]2C=O
InChIInChI=1S/C21H32O3/c1-14-7-6-11-20(4)21(5,24-20)18(23)16-9-8-15(2)19(3,12-10-14)17(16)13-22/h7,13,15-17H,6,8-12H2,1-5H3/b14-7+/t15-,16-,17-,19-,20-,21-/m1/s1
InChIKeyJDOJEIBYQSKJCN-NIOJRVOVSA-N
MW332.48 g/mol
LogP4.49
Rot. Bonds1

About (1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde

(1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde (PubChem CID 134980372) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde
PubChem CID134980372
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde
SMILESC/C1=C\CC[C@@]2(C)O[C@]2(C)C(=O)[C@@H]2CC[C@@H](C)[C@@](C)(CC1)[C@@H]2C=O
InChIInChI=1S/C21H32O3/c1-14-7-6-11-20(4)21(5,24-20)18(23)16-9-8-15(2)19(3,12-10-14)17(16)13-22/h7,13,15-17H,6,8-12H2,1-5H3/b14-7+/t15-,16-,17-,19-,20-,21-/m1/s1
InChIKeyJDOJEIBYQSKJCN-NIOJRVOVSA-N
XLogP4.49
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde with MolForge

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Related Compounds

Phomactin D
CID 10018799
5,9,12,13-Tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde
CID 73073986
(3S,5R,8Z,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-diene-16-carbaldehyde
CID 101119788
Phomactin C
CID 139583742
Sch 47918
CID 139586469
5,9,12,13-Tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-diene-16-carbaldehyde
CID 73836334
(3S,5R,12S,13R,16R)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-diene-16-carbaldehyde
CID 172013783
(1R,3S,5R,12S,13R,16S)-5,9,12,13-tetramethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde
CID 172014002
1-[3-Ethyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethyl]oxiran-2-yl]ethanone
CID 57696090
2-[2,8-Dimethyl-5-(3-methylbut-2-enyl)nona-2,7-dien-5-yl]oxy-2,3,3,5,6,6-hexakis(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)cyclohexane-1,4-dione
CID 90025586
2-(3,8-Diethyl-6-methyldec-5-en-3-yl)-5-methoxy-3,6-dimethylcyclohexane-1,4-dione
CID 91048946
(5S)-2,6,6-trimethyl-5-pentan-3-ylcyclohex-2-en-1-one;(1S,4S,6S)-1,3,3-trimethyl-4-pentan-3-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 159528148

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde?
The IUPAC name of (1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde (CID 134980372) is (1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde.
What is the SMILES notation for (1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde?
The canonical SMILES for (1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde is C/C1=C\CC[C@@]2(C)O[C@]2(C)C(=O)[C@@H]2CC[C@@H](C)[C@@](C)(CC1)[C@@H]2C=O.
What is the InChIKey of (1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde?
The InChIKey is JDOJEIBYQSKJCN-NIOJRVOVSA-N. The full InChI is InChI=1S/C21H32O3/c1-14-7-6-11-20(4)21(5,24-20)18(23)16-9-8-15(2)19(3,12-10-14)17(16)13-22/h7,13,15-17H,6,8-12H2,1-5H3/b14-7+/t15-,16-,17-,19-,20-,21-/m1/s1.
What are the key properties of (1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde?
(1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde has a molecular weight of 332.48 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,8E,12R,13R,16R)-3,5,9,12,13-pentamethyl-2-oxo-4-oxatricyclo[10.3.1.03,5]hexadec-8-ene-16-carbaldehyde is sourced from PubChem (CID 134980372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).