(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol

C22H32O3 — CID 162923610

IUPAC(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
SMILESCC(C)=CCCC(C)=CCC[C@]1(C)Oc2cc(C)cc(O)c2C[C@@H]1O
InChIInChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-22(5)21(24)14-18-19(23)12-17(4)13-20(18)25-22/h8,10,12-13,21,23-24H,6-7,9,11,14H2,1-5H3/t21-,22-/m0/s1
InChIKeyOELJEAVRDMYCHY-VXKWHMMOSA-N
MW344.50 g/mol
LogP5.23
Rot. Bonds6

About (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol

(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol (PubChem CID 162923610) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol.

Molecular Properties

Compound Name(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
PubChem CID162923610
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
SMILESCC(C)=CCCC(C)=CCC[C@]1(C)Oc2cc(C)cc(O)c2C[C@@H]1O
InChIInChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-22(5)21(24)14-18-19(23)12-17(4)13-20(18)25-22/h8,10,12-13,21,23-24H,6-7,9,11,14H2,1-5H3/t21-,22-/m0/s1
InChIKeyOELJEAVRDMYCHY-VXKWHMMOSA-N
XLogP5.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid
CID 10338460
(2S)-2,6-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-8-ol
CID 162963850
(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
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-(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
2-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-methylpentanoic acid
CID 74007488
4-[2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-3-methylbenzoic acid
CID 76578153
2-(4,8-dimethylnona-3,7-dienyl)-3,5-dihydroxy-2-methyl-8-naphthalen-1-yl-4,9-dihydro-3H-pyrano[2,3-e]isoindol-7-one
CID 75288046
(2S)-2-[(2S)-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]pentanedioic acid
CID 71730299
(2S)-2,5,8-trimethyl-2-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 93481605

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol?
The IUPAC name of (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol (CID 162923610) is (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol.
What is the SMILES notation for (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol?
The canonical SMILES for (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol is CC(C)=CCCC(C)=CCC[C@]1(C)Oc2cc(C)cc(O)c2C[C@@H]1O.
What is the InChIKey of (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol?
The InChIKey is OELJEAVRDMYCHY-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-22(5)21(24)14-18-19(23)12-17(4)13-20(18)25-22/h8,10,12-13,21,23-24H,6-7,9,11,14H2,1-5H3/t21-,22-/m0/s1.
What are the key properties of (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol?
(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol has a molecular weight of 344.50 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol is sourced from PubChem (CID 162923610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).