(2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde

C23H31ClO4 — CID 139590957

IUPAC(2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(C=O)c(C)c(Cl)c(O)c2C[C@@H]1O
InChIInChI=1S/C23H31ClO4/c1-14(2)8-6-9-15(3)10-7-11-23(5)19(26)12-17-21(27)20(24)16(4)18(13-25)22(17)28-23/h8,10,13,19,26-27H,6-7,9,11-12H2,1-5H3/b15-10+/t19-,23+/m0/s1
InChIKeyHOTIAVDHASTISG-HHYXJYCZSA-N
MW406.95 g/mol
LogP5.69
Rot. Bonds7

About (2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde

(2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde (PubChem CID 139590957) has the molecular formula C23H31ClO4 and a molecular weight of 406.95 g/mol. Its IUPAC name is (2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde
PubChem CID139590957
Molecular FormulaC23H31ClO4
Molecular Weight406.95 g/mol
Exact Mass406.19
IUPAC Name(2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(C=O)c(C)c(Cl)c(O)c2C[C@@H]1O
InChIInChI=1S/C23H31ClO4/c1-14(2)8-6-9-15(3)10-7-11-23(5)19(26)12-17-21(27)20(24)16(4)18(13-25)22(17)28-23/h8,10,13,19,26-27H,6-7,9,11-12H2,1-5H3/b15-10+/t19-,23+/m0/s1
InChIKeyHOTIAVDHASTISG-HHYXJYCZSA-N
XLogP5.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.95
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
CID 162923610
(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one
CID 175967874
(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-3,4,8,9-tetrahydropyrano[2,3-e]isoindol-7-one
CID 10249507
(2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol
CID 163193306
6-hydroxy-2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7-carbaldehyde
CID 74033415
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid
CID 10338460
8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde
CID 10245493
1-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]propan-2-yl formate
CID 88529183
5-chloro-3-[3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde
CID 76512809
4-[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]benzoic acid
CID 50898406
2-methyl-2-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-1,3-dioxolane
CID 77156345
2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-8-(4-hydroxy-2-oxobutyl)-2-methyl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
CID 162800816

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde?
The IUPAC name of (2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde (CID 139590957) is (2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde.
What is the SMILES notation for (2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde?
The canonical SMILES for (2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde is CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(C=O)c(C)c(Cl)c(O)c2C[C@@H]1O.
What is the InChIKey of (2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde?
The InChIKey is HOTIAVDHASTISG-HHYXJYCZSA-N. The full InChI is InChI=1S/C23H31ClO4/c1-14(2)8-6-9-15(3)10-7-11-23(5)19(26)12-17-21(27)20(24)16(4)18(13-25)22(17)28-23/h8,10,13,19,26-27H,6-7,9,11-12H2,1-5H3/b15-10+/t19-,23+/m0/s1.
What are the key properties of (2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde?
(2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde has a molecular weight of 406.95 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-chloro-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2,7-dimethyl-3,4-dihydrochromene-8-carbaldehyde is sourced from PubChem (CID 139590957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).