(2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one

C20H30O4 — CID 15726751

IUPAC(2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one
SMILESC[C@@H]1[C@@H](O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1
InChIInChI=1S/C20H30O4/c1-13-15(21)16(22)17-18(2,3)8-5-9-19(17,4)20(13,23)10-6-14-7-11-24-12-14/h7,11-13,15,17,21,23H,5-6,8-10H2,1-4H3/t13-,15-,17+,19+,20-/m1/s1
InChIKeyPVHCSUICRAIGCK-YJLWDSPXSA-N
MW334.46 g/mol
LogP3.36
Rot. Bonds3

About (2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one

(2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one (PubChem CID 15726751) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one
PubChem CID15726751
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one
SMILESC[C@@H]1[C@@H](O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1
InChIInChI=1S/C20H30O4/c1-13-15(21)16(22)17-18(2,3)8-5-9-19(17,4)20(13,23)10-6-14-7-11-24-12-14/h7,11-13,15,17,21,23H,5-6,8-10H2,1-4H3/t13-,15-,17+,19+,20-/m1/s1
InChIKeyPVHCSUICRAIGCK-YJLWDSPXSA-N
XLogP3.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one?
The IUPAC name of (2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one (CID 15726751) is (2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for (2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one?
The canonical SMILES for (2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one is C[C@@H]1[C@@H](O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1.
What is the InChIKey of (2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one?
The InChIKey is PVHCSUICRAIGCK-YJLWDSPXSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-15(21)16(22)17-18(2,3)8-5-9-19(17,4)20(13,23)10-6-14-7-11-24-12-14/h7,11-13,15,17,21,23H,5-6,8-10H2,1-4H3/t13-,15-,17+,19+,20-/m1/s1.
What are the key properties of (2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one?
(2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one has a molecular weight of 334.46 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 15726751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).