(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol

C22H34O4 — CID 163712069

IUPAC(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESCC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCC(C)(C)CO3
InChIInChI=1S/C22H34O4/c1-5-6-7-15(2)19(23)9-8-17-18-12-22(11-16(18)10-20(17)24)25-13-21(3,4)14-26-22/h8-9,15-20,23-24H,7,10-14H2,1-4H3/b9-8+/t15?,16-,17-,18+,19-,20-/m1/s1
InChIKeyKKCJMFOYTUHQKM-CKPIDSMRSA-N
MW362.51 g/mol
LogP3.13
Rot. Bonds4

About (1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol

(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (PubChem CID 163712069) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol.

Molecular Properties

Compound Name(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
PubChem CID163712069
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESCC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCC(C)(C)CO3
InChIInChI=1S/C22H34O4/c1-5-6-7-15(2)19(23)9-8-17-18-12-22(11-16(18)10-20(17)24)25-13-21(3,4)14-26-22/h8-9,15-20,23-24H,7,10-14H2,1-4H3/b9-8+/t15?,16-,17-,18+,19-,20-/m1/s1
InChIKeyKKCJMFOYTUHQKM-CKPIDSMRSA-N
XLogP3.13
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The IUPAC name of (1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (CID 163712069) is (1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol.
What is the SMILES notation for (1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The canonical SMILES for (1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCC(C)(C)CO3.
What is the InChIKey of (1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The InChIKey is KKCJMFOYTUHQKM-CKPIDSMRSA-N. The full InChI is InChI=1S/C22H34O4/c1-5-6-7-15(2)19(23)9-8-17-18-12-22(11-16(18)10-20(17)24)25-13-21(3,4)14-26-22/h8-9,15-20,23-24H,7,10-14H2,1-4H3/b9-8+/t15?,16-,17-,18+,19-,20-/m1/s1.
What are the key properties of (1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol has a molecular weight of 362.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is sourced from PubChem (CID 163712069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).