(1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde

C20H30O3 — CID 118720810

IUPAC(1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
SMILESCC(C)=CCC[C@@H](C)[C@@H]1[C@H](O)C/C(C)=C/C/C=C(/C=O)[C@H]1C=O
InChIInChI=1S/C20H30O3/c1-14(2)7-5-9-16(4)20-18(13-22)17(12-21)10-6-8-15(3)11-19(20)23/h7-8,10,12-13,16,18-20,23H,5-6,9,11H2,1-4H3/b15-8+,17-10-/t16-,18-,19-,20+/m1/s1
InChIKeyNGHFQFIGCIVZAK-MOJPMCHASA-N
MW318.46 g/mol
LogP4.03
Rot. Bonds6

About (1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde

(1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde (PubChem CID 118720810) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde.

Molecular Properties

Compound Name(1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
PubChem CID118720810
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
SMILESCC(C)=CCC[C@@H](C)[C@@H]1[C@H](O)C/C(C)=C/C/C=C(/C=O)[C@H]1C=O
InChIInChI=1S/C20H30O3/c1-14(2)7-5-9-16(4)20-18(13-22)17(12-21)10-6-8-15(3)11-19(20)23/h7-8,10,12-13,16,18-20,23H,5-6,9,11H2,1-4H3/b15-8+,17-10-/t16-,18-,19-,20+/m1/s1
InChIKeyNGHFQFIGCIVZAK-MOJPMCHASA-N
XLogP4.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.03
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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Related Compounds

Hydroxyacetyldictyolal
CID 23426744
[(1S,2E,5E,8R,9S)-9-[(1R)-1,5-dimethylhex-4-enyl]-2-formyl-8-hydroxy-6-methyl-cyclonona-2,5-dien-1-yl]methyl acetate
CID 118720807
7,8-Dehydronorbotryal
CID 102034774
(3S,3aR,7R,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 102161276
(3S,3aR,7S,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 102161278
(1S,5S,6S,10R)-10-hydroxy-5-[(2R)-6-methylhept-5-en-2-yl]-2-methylidenebicyclo[4.3.1]dec-7-ene-7-carbaldehyde
CID 14167996
(1R,5R,6R,10S)-10-hydroxy-5-[(2S)-6-methylhept-5-en-2-yl]-2-methylidenebicyclo[4.3.1]dec-7-ene-7-carbaldehyde
CID 14167995
[(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate
CID 14865787
[(1R,3E,6E,8R,9R)-7,8-diformyl-3-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-3,6-dien-1-yl] acetate
CID 21579214
(4S,4aR,5S,7E,10E,11aR)-5-hydroxy-7-methyl-4-(4-methylpent-3-enyl)-1-oxo-4,4a,5,6,9,11a-hexahydro-3H-cyclonona[c]pyran-11-carbaldehyde
CID 21726354
(1R,2E,5E,8S,9R)-8-hydroxy-6-methyl-9-[(2S)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
CID 21726357
[2-Formyl-8-hydroxy-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-dien-1-yl]methyl acetate
CID 74051973

Frequently Asked Questions

What is the IUPAC name of (1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde?
The IUPAC name of (1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde (CID 118720810) is (1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde.
What is the SMILES notation for (1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde?
The canonical SMILES for (1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde is CC(C)=CCC[C@@H](C)[C@@H]1[C@H](O)C/C(C)=C/C/C=C(/C=O)[C@H]1C=O.
What is the InChIKey of (1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde?
The InChIKey is NGHFQFIGCIVZAK-MOJPMCHASA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)7-5-9-16(4)20-18(13-22)17(12-21)10-6-8-15(3)11-19(20)23/h7-8,10,12-13,16,18-20,23H,5-6,9,11H2,1-4H3/b15-8+,17-10-/t16-,18-,19-,20+/m1/s1.
What are the key properties of (1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde?
(1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde has a molecular weight of 318.46 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,5E,8R,9S)-8-hydroxy-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde is sourced from PubChem (CID 118720810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).