3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol

C26H44O5 — CID 130242128

IUPAC3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol
SMILESCCC1CC(C(C)(C)CCC(C)(C)C(C)(C)C[C@H](C)O)OC(c2cccc(O)c2O)O1
InChIInChI=1S/C26H44O5/c1-9-18-15-21(31-23(30-18)19-11-10-12-20(28)22(19)29)24(3,4)13-14-25(5,6)26(7,8)16-17(2)27/h10-12,17-18,21,23,27-29H,9,13-16H2,1-8H3/t17-,18?,21?,23?/m0/s1
InChIKeyBCSLJZQERHIPRU-GDDLZOMKSA-N
MW436.63 g/mol
LogP6.31
Rot. Bonds9

About 3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol

3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol (PubChem CID 130242128) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is 3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol
PubChem CID130242128
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Name3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol
SMILESCCC1CC(C(C)(C)CCC(C)(C)C(C)(C)C[C@H](C)O)OC(c2cccc(O)c2O)O1
InChIInChI=1S/C26H44O5/c1-9-18-15-21(31-23(30-18)19-11-10-12-20(28)22(19)29)24(3,4)13-14-25(5,6)26(7,8)16-17(2)27/h10-12,17-18,21,23,27-29H,9,13-16H2,1-8H3/t17-,18?,21?,23?/m0/s1
InChIKeyBCSLJZQERHIPRU-GDDLZOMKSA-N
XLogP6.31
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol?
The IUPAC name of 3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol (CID 130242128) is 3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol.
What is the SMILES notation for 3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol?
The canonical SMILES for 3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol is CCC1CC(C(C)(C)CCC(C)(C)C(C)(C)C[C@H](C)O)OC(c2cccc(O)c2O)O1.
What is the InChIKey of 3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol?
The InChIKey is BCSLJZQERHIPRU-GDDLZOMKSA-N. The full InChI is InChI=1S/C26H44O5/c1-9-18-15-21(31-23(30-18)19-11-10-12-20(28)22(19)29)24(3,4)13-14-25(5,6)26(7,8)16-17(2)27/h10-12,17-18,21,23,27-29H,9,13-16H2,1-8H3/t17-,18?,21?,23?/m0/s1.
What are the key properties of 3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol?
3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol has a molecular weight of 436.63 g/mol, XLogP of 6.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-6-[(8S)-8-hydroxy-2,5,5,6,6-pentamethylnonan-2-yl]-1,3-dioxan-2-yl]benzene-1,2-diol is sourced from PubChem (CID 130242128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).