(1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione

C20H28O5 — CID 102134973

IUPAC(1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione
SMILESC[C@H]1C(=O)[C@@H](O)[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@]1(O)CCc1ccoc1
InChIInChI=1S/C20H28O5/c1-12-15(22)16(23)17-18(2,3)14(21)6-8-19(17,4)20(12,24)9-5-13-7-10-25-11-13/h7,10-12,16-17,23-24H,5-6,8-9H2,1-4H3/t12-,16+,17-,19-,20+/m0/s1
InChIKeyISIURBJSGZUMTB-XOCLEIHFSA-N
MW348.44 g/mol
LogP2.53
Rot. Bonds3

About (1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione

(1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione (PubChem CID 102134973) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione.

Molecular Properties

Compound Name(1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione
PubChem CID102134973
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione
SMILESC[C@H]1C(=O)[C@@H](O)[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@]1(O)CCc1ccoc1
InChIInChI=1S/C20H28O5/c1-12-15(22)16(23)17-18(2,3)14(21)6-8-19(17,4)20(12,24)9-5-13-7-10-25-11-13/h7,10-12,16-17,23-24H,5-6,8-9H2,1-4H3/t12-,16+,17-,19-,20+/m0/s1
InChIKeyISIURBJSGZUMTB-XOCLEIHFSA-N
XLogP2.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione?
The IUPAC name of (1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione (CID 102134973) is (1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione.
What is the SMILES notation for (1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione?
The canonical SMILES for (1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione is C[C@H]1C(=O)[C@@H](O)[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@]1(O)CCc1ccoc1.
What is the InChIKey of (1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione?
The InChIKey is ISIURBJSGZUMTB-XOCLEIHFSA-N. The full InChI is InChI=1S/C20H28O5/c1-12-15(22)16(23)17-18(2,3)14(21)6-8-19(17,4)20(12,24)9-5-13-7-10-25-11-13/h7,10-12,16-17,23-24H,5-6,8-9H2,1-4H3/t12-,16+,17-,19-,20+/m0/s1.
What are the key properties of (1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione?
(1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione has a molecular weight of 348.44 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,4aS,8aR)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-3,4a,8,8-tetramethyl-3,5,6,8a-tetrahydro-1H-naphthalene-2,7-dione is sourced from PubChem (CID 102134973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).