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

C20H34O3 — CID 162985717

IUPAC(Z)-2-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILESC[C@@H]1CC[C@@]2(C)C(CO)=CCC[C@@H]2[C@@]1(C)CC/C(=C/CO)CO
InChIInChI=1S/C20H34O3/c1-15-7-10-20(3)17(14-23)5-4-6-18(20)19(15,2)11-8-16(13-22)9-12-21/h5,9,15,18,21-23H,4,6-8,10-14H2,1-3H3/b16-9-/t15-,18-,19+,20+/m1/s1
InChIKeyFEWVAJCWRYTWOP-FGGSDQKMSA-N
MW322.49 g/mol
LogP3.45
Rot. Bonds6

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

(Z)-2-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol (PubChem CID 162985717) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (Z)-2-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-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,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
PubChem CID162985717
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(Z)-2-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILESC[C@@H]1CC[C@@]2(C)C(CO)=CCC[C@@H]2[C@@]1(C)CC/C(=C/CO)CO
InChIInChI=1S/C20H34O3/c1-15-7-10-20(3)17(14-23)5-4-6-18(20)19(15,2)11-8-16(13-22)9-12-21/h5,9,15,18,21-23H,4,6-8,10-14H2,1-3H3/b16-9-/t15-,18-,19+,20+/m1/s1
InChIKeyFEWVAJCWRYTWOP-FGGSDQKMSA-N
XLogP3.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-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,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol (CID 162985717) is (Z)-2-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-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,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-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,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol is C[C@@H]1CC[C@@]2(C)C(CO)=CCC[C@@H]2[C@@]1(C)CC/C(=C/CO)CO.
What is the InChIKey of (Z)-2-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The InChIKey is FEWVAJCWRYTWOP-FGGSDQKMSA-N. The full InChI is InChI=1S/C20H34O3/c1-15-7-10-20(3)17(14-23)5-4-6-18(20)19(15,2)11-8-16(13-22)9-12-21/h5,9,15,18,21-23H,4,6-8,10-14H2,1-3H3/b16-9-/t15-,18-,19+,20+/m1/s1.
What are the key properties of (Z)-2-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
(Z)-2-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol has a molecular weight of 322.49 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol is sourced from PubChem (CID 162985717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).