(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione

C20H30O4 — CID 122182582

IUPAC(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione
SMILESCC(C)C1=CC(=O)[C@@]2(CC1)OC(=O)C[C@@H]1C(C)(C)[C@H](O)CC[C@]12C
InChIInChI=1S/C20H30O4/c1-12(2)13-6-9-20(16(22)10-13)19(5)8-7-15(21)18(3,4)14(19)11-17(23)24-20/h10,12,14-15,21H,6-9,11H2,1-5H3/t14-,15-,19-,20-/m1/s1
InChIKeyKFEZPUHNOOFISQ-PBGAUENZSA-N
MW334.46 g/mol
LogP3.42
Rot. Bonds1

About (1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione

(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 122182582) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione
PubChem CID122182582
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione
SMILESCC(C)C1=CC(=O)[C@@]2(CC1)OC(=O)C[C@@H]1C(C)(C)[C@H](O)CC[C@]12C
InChIInChI=1S/C20H30O4/c1-12(2)13-6-9-20(16(22)10-13)19(5)8-7-15(21)18(3,4)14(19)11-17(23)24-20/h10,12,14-15,21H,6-9,11H2,1-5H3/t14-,15-,19-,20-/m1/s1
InChIKeyKFEZPUHNOOFISQ-PBGAUENZSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione (CID 122182582) is (1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione is CC(C)C1=CC(=O)[C@@]2(CC1)OC(=O)C[C@@H]1C(C)(C)[C@H](O)CC[C@]12C.
What is the InChIKey of (1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione?
The InChIKey is KFEZPUHNOOFISQ-PBGAUENZSA-N. The full InChI is InChI=1S/C20H30O4/c1-12(2)13-6-9-20(16(22)10-13)19(5)8-7-15(21)18(3,4)14(19)11-17(23)24-20/h10,12,14-15,21H,6-9,11H2,1-5H3/t14-,15-,19-,20-/m1/s1.
What are the key properties of (1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione?
(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 334.46 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-3'-propan-2-ylspiro[4a,6,7,8-tetrahydro-4H-isochromene-1,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 122182582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).