(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

C20H28O3 — CID 101119788

IUPAC(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
SMILESC/C1=C/CC[C@@]2(C)O[C@@H]2C(=O)C2=CC[C@@H](C)[C@](C)(CC1)[C@@H]2C=O
InChIInChI=1S/C20H28O3/c1-13-6-5-10-20(4)18(23-20)17(22)15-8-7-14(2)19(3,11-9-13)16(15)12-21/h6,8,12,14,16,18H,5,7,9-11H2,1-4H3/b13-6-/t14-,16-,18-,19+,20-/m1/s1
InChIKeyQQJPKWMYESOJFA-INRLVISPSA-N
MW316.44 g/mol
LogP4.02
Rot. Bonds1

About (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

(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 (PubChem CID 101119788) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101119788
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(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
SMILESC/C1=C/CC[C@@]2(C)O[C@@H]2C(=O)C2=CC[C@@H](C)[C@](C)(CC1)[C@@H]2C=O
InChIInChI=1S/C20H28O3/c1-13-6-5-10-20(4)18(23-20)17(22)15-8-7-14(2)19(3,11-9-13)16(15)12-21/h6,8,12,14,16,18H,5,7,9-11H2,1-4H3/b13-6-/t14-,16-,18-,19+,20-/m1/s1
InChIKeyQQJPKWMYESOJFA-INRLVISPSA-N
XLogP4.02
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.02
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C/CC[C@@]2(C)O[C@@H]2C(=O)C2=CC[C@@H](C)[C@](C)(CC1)[C@@H]2C=O.
What is the InChIKey of (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?
The InChIKey is QQJPKWMYESOJFA-INRLVISPSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-6-5-10-20(4)18(23-20)17(22)15-8-7-14(2)19(3,11-9-13)16(15)12-21/h6,8,12,14,16,18H,5,7,9-11H2,1-4H3/b13-6-/t14-,16-,18-,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 316.44 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101119788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).