(1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol

C15H26O2 — CID 98105517

IUPAC(1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol
SMILESC[C@@H]1CC[C@H](O)[C@]2(CO)CC[C@H]3[C@H]([C@@H]12)C3(C)C
InChIInChI=1S/C15H26O2/c1-9-4-5-11(17)15(8-16)7-6-10-13(12(9)15)14(10,2)3/h9-13,16-17H,4-8H2,1-3H3/t9-,10+,11+,12-,13-,15-/m1/s1
InChIKeyOQKJKCCRSOBXLL-NQHOMTGGSA-N
MW238.37 g/mol
LogP2.44
Rot. Bonds1

About (1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol

(1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol (PubChem CID 98105517) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol.

Molecular Properties

Compound Name(1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol
PubChem CID98105517
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol
SMILESC[C@@H]1CC[C@H](O)[C@]2(CO)CC[C@H]3[C@H]([C@@H]12)C3(C)C
InChIInChI=1S/C15H26O2/c1-9-4-5-11(17)15(8-16)7-6-10-13(12(9)15)14(10,2)3/h9-13,16-17H,4-8H2,1-3H3/t9-,10+,11+,12-,13-,15-/m1/s1
InChIKeyOQKJKCCRSOBXLL-NQHOMTGGSA-N
XLogP2.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol with MolForge

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Related Compounds

(1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
CID 15275582
1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
CID 4137034
[(1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-yl]-methylazanide
CID 163135876
(1aS,4R,4aS,7S,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CID 162940151
(1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol
CID 125114014
(1aS,4S,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 40630704
(1aR,4R,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 42433551
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CID 87633849
(1S,2S,4R,5R)-8-(hydroxymethyl)-3,3-dimethyltricyclo[3.2.1.02,4]octan-8-ol
CID 102328718
(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 45033549
3a-(hydroxymethyl)-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;ethane;propane
CID 143563743
(1aR,4aR,7S,7aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene
CID 171038638

Frequently Asked Questions

What is the IUPAC name of (1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol?
The IUPAC name of (1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol (CID 98105517) is (1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol.
What is the SMILES notation for (1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol?
The canonical SMILES for (1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol is C[C@@H]1CC[C@H](O)[C@]2(CO)CC[C@H]3[C@H]([C@@H]12)C3(C)C.
What is the InChIKey of (1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol?
The InChIKey is OQKJKCCRSOBXLL-NQHOMTGGSA-N. The full InChI is InChI=1S/C15H26O2/c1-9-4-5-11(17)15(8-16)7-6-10-13(12(9)15)14(10,2)3/h9-13,16-17H,4-8H2,1-3H3/t9-,10+,11+,12-,13-,15-/m1/s1.
What are the key properties of (1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol?
(1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol has a molecular weight of 238.37 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol is sourced from PubChem (CID 98105517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).