(2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one

C15H22O4 — CID 156583143

IUPAC(2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one
SMILESCC1=C2[C@@H](O)C[C@]2(C)[C@@]2(O)C[C@](C)(CO)CC2C1=O
InChIInChI=1S/C15H22O4/c1-8-11-10(17)5-14(11,3)15(19)6-13(2,7-16)4-9(15)12(8)18/h9-10,16-17,19H,4-7H2,1-3H3/t9?,10-,13+,14-,15+/m0/s1
InChIKeyVIDYDIXHTSOELN-OUCWGHPISA-N
MW266.34 g/mol
LogP0.80
Rot. Bonds1

About (2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one

(2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one (PubChem CID 156583143) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one.

Molecular Properties

Compound Name(2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one
PubChem CID156583143
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one
SMILESCC1=C2[C@@H](O)C[C@]2(C)[C@@]2(O)C[C@](C)(CO)CC2C1=O
InChIInChI=1S/C15H22O4/c1-8-11-10(17)5-14(11,3)15(19)6-13(2,7-16)4-9(15)12(8)18/h9-10,16-17,19H,4-7H2,1-3H3/t9?,10-,13+,14-,15+/m0/s1
InChIKeyVIDYDIXHTSOELN-OUCWGHPISA-N
XLogP0.80
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one with MolForge

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Related Compounds

Tsugicoline A
CID 391094
(1R,6R,8R,11S,12R)-6,12-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-3(7)-ene-4,13-dione
CID 156012328
Plorantinone B
CID 156583142
Illudolone A
CID 14565881
Plorantinone D
CID 15834289
Pasteurestin B
CID 23661648
Pasteurestin A
CID 23661649
Epiplorantinone B
CID 100927703
Tsugicoline B
CID 101348080
CID 101711462
CID 101711462
CID 101711463
CID 101711463
Phomophyllin H
CID 139590004

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one?
The IUPAC name of (2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one (CID 156583143) is (2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one.
What is the SMILES notation for (2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one?
The canonical SMILES for (2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one is CC1=C2[C@@H](O)C[C@]2(C)[C@@]2(O)C[C@](C)(CO)CC2C1=O.
What is the InChIKey of (2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one?
The InChIKey is VIDYDIXHTSOELN-OUCWGHPISA-N. The full InChI is InChI=1S/C15H22O4/c1-8-11-10(17)5-14(11,3)15(19)6-13(2,7-16)4-9(15)12(8)18/h9-10,16-17,19H,4-7H2,1-3H3/t9?,10-,13+,14-,15+/m0/s1.
What are the key properties of (2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one?
(2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one has a molecular weight of 266.34 g/mol, XLogP of 0.80, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7aR,7bS)-2,7a-dihydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4a,5,7-tetrahydro-1H-cyclobuta[e]inden-4-one is sourced from PubChem (CID 156583143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).