(4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one

C15H22O2 — CID 10681212

IUPAC(4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
SMILESCC1=C2C(=O)C[C@]2(C)[C@H]2C[C@](C)(CO)C[C@H]2C1
InChIInChI=1S/C15H22O2/c1-9-4-10-5-14(2,8-16)6-11(10)15(3)7-12(17)13(9)15/h10-11,16H,4-8H2,1-3H3/t10-,11+,14-,15-/m1/s1
InChIKeyYDNMVKRXGSEXEB-BAESOJJISA-N
MW234.34 g/mol
LogP2.71
Rot. Bonds1

About (4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one

(4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one (PubChem CID 10681212) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one.

Molecular Properties

Compound Name(4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
PubChem CID10681212
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
SMILESCC1=C2C(=O)C[C@]2(C)[C@H]2C[C@](C)(CO)C[C@H]2C1
InChIInChI=1S/C15H22O2/c1-9-4-10-5-14(2,8-16)6-11(10)15(3)7-12(17)13(9)15/h10-11,16H,4-8H2,1-3H3/t10-,11+,14-,15-/m1/s1
InChIKeyYDNMVKRXGSEXEB-BAESOJJISA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one with MolForge

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Related Compounds

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Oxysolavetivone
CID 74427721
Tsugicoline A
CID 391094
Phomophyllin C
CID 139589999
(1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
CID 10776070
(3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one
CID 11425225
(6S,7bS)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
CID 101258652
Plorantinone B
CID 156583142
3-(3-Hydroxyprop-1-en-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 162872484
Pasteurestin C
CID 146683532
(2R,5S,10R)-2-(1',2'-dihydroxy-1'-methylethyl)-6,10-dimethyl-spiro(4,5)dec-6-en-8-one
CID 139588364

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
The IUPAC name of (4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one (CID 10681212) is (4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one.
What is the SMILES notation for (4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
The canonical SMILES for (4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one is CC1=C2C(=O)C[C@]2(C)[C@H]2C[C@](C)(CO)C[C@H]2C1.
What is the InChIKey of (4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
The InChIKey is YDNMVKRXGSEXEB-BAESOJJISA-N. The full InChI is InChI=1S/C15H22O2/c1-9-4-10-5-14(2,8-16)6-11(10)15(3)7-12(17)13(9)15/h10-11,16H,4-8H2,1-3H3/t10-,11+,14-,15-/m1/s1.
What are the key properties of (4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one?
(4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one has a molecular weight of 234.34 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,4,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one is sourced from PubChem (CID 10681212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).