(2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol

C31H46O5S — CID 23583724

IUPAC(2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol
SMILESC/C(=C\CC/C(C)=C/C(C/C(C)=C/CC/C(C)=C/COC1CCCCO1)S(=O)(=O)c1ccccc1)CO
InChIInChI=1S/C31H46O5S/c1-25(19-21-36-31-18-8-9-20-35-31)12-10-13-26(2)22-30(23-27(3)14-11-15-28(4)24-32)37(33,34)29-16-6-5-7-17-29/h5-7,13,15-17,19,23,30-32H,8-12,14,18,20-22,24H2,1-4H3/b25-19+,26-13+,27-23+,28-15+
InChIKeyAAZLPUVKVZCMIQ-LXATZWCASA-N
MW530.77 g/mol
LogP7.10
Rot. Bonds15

About (2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol

(2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol (PubChem CID 23583724) has the molecular formula C31H46O5S and a molecular weight of 530.77 g/mol. Its IUPAC name is (2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol.

Molecular Properties

Compound Name(2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol
PubChem CID23583724
Molecular FormulaC31H46O5S
Molecular Weight530.77 g/mol
Exact Mass530.31
IUPAC Name(2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol
SMILESC/C(=C\CC/C(C)=C/C(C/C(C)=C/CC/C(C)=C/COC1CCCCO1)S(=O)(=O)c1ccccc1)CO
InChIInChI=1S/C31H46O5S/c1-25(19-21-36-31-18-8-9-20-35-31)12-10-13-26(2)22-30(23-27(3)14-11-15-28(4)24-32)37(33,34)29-16-6-5-7-17-29/h5-7,13,15-17,19,23,30-32H,8-12,14,18,20-22,24H2,1-4H3/b25-19+,26-13+,27-23+,28-15+
InChIKeyAAZLPUVKVZCMIQ-LXATZWCASA-N
XLogP7.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.77
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane
CID 25180395
(Z)-2-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 59748857
[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
CID 11246822
[4-[[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoxy]methyl]phenyl]-phenylmethanone
CID 58732511
2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane
CID 11823524
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
1-(4-bromophenyl)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-one
CID 54117714
2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 54387343
(2Z,6Z)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
CID 122523167
2,9,13-trimethyl-15-(oxan-2-yloxy)pentadeca-2,9,13-trien-6-ol
CID 70162877
2-[(E)-6-cyclopropylidene-3-methylhex-2-enoxy]oxane
CID 56851675
[5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene
CID 69118499

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol?
The IUPAC name of (2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol (CID 23583724) is (2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol.
What is the SMILES notation for (2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol?
The canonical SMILES for (2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol is C/C(=C\CC/C(C)=C/C(C/C(C)=C/CC/C(C)=C/COC1CCCCO1)S(=O)(=O)c1ccccc1)CO.
What is the InChIKey of (2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol?
The InChIKey is AAZLPUVKVZCMIQ-LXATZWCASA-N. The full InChI is InChI=1S/C31H46O5S/c1-25(19-21-36-31-18-8-9-20-35-31)12-10-13-26(2)22-30(23-27(3)14-11-15-28(4)24-32)37(33,34)29-16-6-5-7-17-29/h5-7,13,15-17,19,23,30-32H,8-12,14,18,20-22,24H2,1-4H3/b25-19+,26-13+,27-23+,28-15+.
What are the key properties of (2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol?
(2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol has a molecular weight of 530.77 g/mol, XLogP of 7.10, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol is sourced from PubChem (CID 23583724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).