(1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione

C20H26O4 — CID 162658736

IUPAC(1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione
SMILESCC1=C(CCc2ccoc2)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2[C@@H](O)C1=O
InChIInChI=1S/C20H26O4/c1-12-14(6-5-13-8-10-24-11-13)20(4)9-7-15(21)19(2,3)18(20)17(23)16(12)22/h8,10-11,17-18,23H,5-7,9H2,1-4H3/t17-,18-,20+/m0/s1
InChIKeyVBIUKBOBRCNLBZ-CMKODMSKSA-N
MW330.42 g/mol
LogP3.48
Rot. Bonds3

About (1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione

(1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione (PubChem CID 162658736) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione.

Molecular Properties

Compound Name(1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione
PubChem CID162658736
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione
SMILESCC1=C(CCc2ccoc2)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2[C@@H](O)C1=O
InChIInChI=1S/C20H26O4/c1-12-14(6-5-13-8-10-24-11-13)20(4)9-7-15(21)19(2,3)18(20)17(23)16(12)22/h8,10-11,17-18,23H,5-7,9H2,1-4H3/t17-,18-,20+/m0/s1
InChIKeyVBIUKBOBRCNLBZ-CMKODMSKSA-N
XLogP3.48
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione?
The IUPAC name of (1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione (CID 162658736) is (1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione.
What is the SMILES notation for (1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione?
The canonical SMILES for (1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione is CC1=C(CCc2ccoc2)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2[C@@H](O)C1=O.
What is the InChIKey of (1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione?
The InChIKey is VBIUKBOBRCNLBZ-CMKODMSKSA-N. The full InChI is InChI=1S/C20H26O4/c1-12-14(6-5-13-8-10-24-11-13)20(4)9-7-15(21)19(2,3)18(20)17(23)16(12)22/h8,10-11,17-18,23H,5-7,9H2,1-4H3/t17-,18-,20+/m0/s1.
What are the key properties of (1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione?
(1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione has a molecular weight of 330.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-1,5,6,8a-tetrahydronaphthalene-2,7-dione is sourced from PubChem (CID 162658736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).