(1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde

C20H28O3 — CID 6442110

IUPAC(1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
SMILESC=C(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](C)CC(=O)[C@]3(O)/C(C=O)=C\C[C@@H]12
InChIInChI=1S/C20H28O3/c1-12(2)15-7-8-19(4)10-17-13(3)9-18(22)20(17,23)14(11-21)5-6-16(15)19/h5,11,13,15-17,23H,1,6-10H2,2-4H3/b14-5-/t13-,15-,16+,17-,19-,20+/m1/s1
InChIKeyQXVAWAHULUVLPT-FHIBGDQLSA-N
MW316.44 g/mol
LogP3.47
Rot. Bonds2

About (1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde

(1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde (PubChem CID 6442110) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde.

Molecular Properties

Compound Name(1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
PubChem CID6442110
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
SMILESC=C(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](C)CC(=O)[C@]3(O)/C(C=O)=C\C[C@@H]12
InChIInChI=1S/C20H28O3/c1-12(2)15-7-8-19(4)10-17-13(3)9-18(22)20(17,23)14(11-21)5-6-16(15)19/h5,11,13,15-17,23H,1,6-10H2,2-4H3/b14-5-/t13-,15-,16+,17-,19-,20+/m1/s1
InChIKeyQXVAWAHULUVLPT-FHIBGDQLSA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde?
The IUPAC name of (1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde (CID 6442110) is (1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde.
What is the SMILES notation for (1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde?
The canonical SMILES for (1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde is C=C(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](C)CC(=O)[C@]3(O)/C(C=O)=C\C[C@@H]12.
What is the InChIKey of (1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde?
The InChIKey is QXVAWAHULUVLPT-FHIBGDQLSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)15-7-8-19(4)10-17-13(3)9-18(22)20(17,23)14(11-21)5-6-16(15)19/h5,11,13,15-17,23H,1,6-10H2,2-4H3/b14-5-/t13-,15-,16+,17-,19-,20+/m1/s1.
What are the key properties of (1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde?
(1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde has a molecular weight of 316.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde is sourced from PubChem (CID 6442110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).