(4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one

C15H20O4 — CID 15627966

IUPAC(4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
SMILESCc1coc2c1[C@@H](O)[C@]1(C)[C@@H](C)CC[C@H](O)[C@@H]1C2=O
InChIInChI=1S/C15H20O4/c1-7-6-19-13-10(7)14(18)15(3)8(2)4-5-9(16)11(15)12(13)17/h6,8-9,11,14,16,18H,4-5H2,1-3H3/t8-,9-,11+,14+,15+/m0/s1
InChIKeyIINQVPBERPRLGN-KJZCUWKRSA-N
MW264.32 g/mol
LogP2.23
Rot. Bonds

About (4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one

(4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one (PubChem CID 15627966) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one.

Molecular Properties

Compound Name(4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
PubChem CID15627966
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
SMILESCc1coc2c1[C@@H](O)[C@]1(C)[C@@H](C)CC[C@H](O)[C@@H]1C2=O
InChIInChI=1S/C15H20O4/c1-7-6-19-13-10(7)14(18)15(3)8(2)4-5-9(16)11(15)12(13)17/h6,8-9,11,14,16,18H,4-5H2,1-3H3/t8-,9-,11+,14+,15+/m0/s1
InChIKeyIINQVPBERPRLGN-KJZCUWKRSA-N
XLogP2.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one with MolForge

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Related Compounds

(4-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl) 2-methylbut-2-enoate
CID 162988359
(4S,4aR,5R,6S,8aR)-6-hydroxy-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
CID 163087334
(4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
CID 101289748
[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 163190919
(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 3-methylpent-2-enoate
CID 162921984
(4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol
CID 50936992
(8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) acetate
CID 162843078
[(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14414469
(4-methoxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl) 2-methylprop-2-enoate
CID 163033891
[(4S,4aR,5R,6R,8aR)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 102597113
[(4S,4aR,5R,6R,8aS)-3,4a,5-trimethyl-4-(3-methylbut-2-enoyloxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163007720
(4aR,5S,8R,8aR)-8-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one
CID 15381916

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one?
The IUPAC name of (4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one (CID 15627966) is (4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one.
What is the SMILES notation for (4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one?
The canonical SMILES for (4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one is Cc1coc2c1[C@@H](O)[C@]1(C)[C@@H](C)CC[C@H](O)[C@@H]1C2=O.
What is the InChIKey of (4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one?
The InChIKey is IINQVPBERPRLGN-KJZCUWKRSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-6-19-13-10(7)14(18)15(3)8(2)4-5-9(16)11(15)12(13)17/h6,8-9,11,14,16,18H,4-5H2,1-3H3/t8-,9-,11+,14+,15+/m0/s1.
What are the key properties of (4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one?
(4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one has a molecular weight of 264.32 g/mol, XLogP of 2.23, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,8S,8aR)-4,8-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one is sourced from PubChem (CID 15627966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).