(Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol

C20H34O3 — CID 23815421

IUPAC(Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILESCC1(C)CCC[C@]2(C)C1CC=C(CO)[C@H]2CC/C(=C/CO)CO
InChIInChI=1S/C20H34O3/c1-19(2)10-4-11-20(3)17(7-5-15(13-22)9-12-21)16(14-23)6-8-18(19)20/h6,9,17-18,21-23H,4-5,7-8,10-14H2,1-3H3/b15-9-/t17-,18?,20+/m1/s1
InChIKeyQKFYQBBBSKOMPQ-BKOATVBFSA-N
MW322.49 g/mol
LogP3.45
Rot. Bonds6

About (Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol

(Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol (PubChem CID 23815421) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol.

Molecular Properties

Compound Name(Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
PubChem CID23815421
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILESCC1(C)CCC[C@]2(C)C1CC=C(CO)[C@H]2CC/C(=C/CO)CO
InChIInChI=1S/C20H34O3/c1-19(2)10-4-11-20(3)17(7-5-15(13-22)9-12-21)16(14-23)6-8-18(19)20/h6,9,17-18,21-23H,4-5,7-8,10-14H2,1-3H3/b15-9-/t17-,18?,20+/m1/s1
InChIKeyQKFYQBBBSKOMPQ-BKOATVBFSA-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,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-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,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The IUPAC name of (Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol (CID 23815421) is (Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol.
What is the SMILES notation for (Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The canonical SMILES for (Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol is CC1(C)CCC[C@]2(C)C1CC=C(CO)[C@H]2CC/C(=C/CO)CO.
What is the InChIKey of (Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
The InChIKey is QKFYQBBBSKOMPQ-BKOATVBFSA-N. The full InChI is InChI=1S/C20H34O3/c1-19(2)10-4-11-20(3)17(7-5-15(13-22)9-12-21)16(14-23)6-8-18(19)20/h6,9,17-18,21-23H,4-5,7-8,10-14H2,1-3H3/b15-9-/t17-,18?,20+/m1/s1.
What are the key properties of (Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol?
(Z)-2-[2-[(1S,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-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,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol is sourced from PubChem (CID 23815421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).