(Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol

C20H34O4 — CID 14137512

IUPAC(Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILESC[C@@H]1CC[C@@]2(CO)C(CO)=CCC[C@@H]2[C@@]1(C)CC/C(=C/CO)CO
InChIInChI=1S/C20H34O4/c1-15-6-10-20(14-24)17(13-23)4-3-5-18(20)19(15,2)9-7-16(12-22)8-11-21/h4,8,15,18,21-24H,3,5-7,9-14H2,1-2H3/b16-8-/t15-,18-,19+,20-/m1/s1
InChIKeyKZBUOBLJHGAMHA-XEYLXHPYSA-N
MW338.49 g/mol
LogP2.42
Rot. Bonds7

About (Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol

(Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol (PubChem CID 14137512) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol.

Molecular Properties

Compound Name(Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
PubChem CID14137512
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILESC[C@@H]1CC[C@@]2(CO)C(CO)=CCC[C@@H]2[C@@]1(C)CC/C(=C/CO)CO
InChIInChI=1S/C20H34O4/c1-15-6-10-20(14-24)17(13-23)4-3-5-18(20)19(15,2)9-7-16(12-22)8-11-21/h4,8,15,18,21-24H,3,5-7,9-14H2,1-2H3/b16-8-/t15-,18-,19+,20-/m1/s1
InChIKeyKZBUOBLJHGAMHA-XEYLXHPYSA-N
XLogP2.42
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The IUPAC name of (Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol (CID 14137512) is (Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol.
What is the SMILES notation for (Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The canonical SMILES for (Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol is C[C@@H]1CC[C@@]2(CO)C(CO)=CCC[C@@H]2[C@@]1(C)CC/C(=C/CO)CO.
What is the InChIKey of (Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The InChIKey is KZBUOBLJHGAMHA-XEYLXHPYSA-N. The full InChI is InChI=1S/C20H34O4/c1-15-6-10-20(14-24)17(13-23)4-3-5-18(20)19(15,2)9-7-16(12-22)8-11-21/h4,8,15,18,21-24H,3,5-7,9-14H2,1-2H3/b16-8-/t15-,18-,19+,20-/m1/s1.
What are the key properties of (Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
(Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol has a molecular weight of 338.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-[(1S,2R,4aS,8aR)-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol is sourced from PubChem (CID 14137512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).