Trichobisabolin I

C14H24O3 — CID 146683396

IUPAC(2R,4S,4aR,6S,8aS)-2-[(2S)-2-hydroxypropyl]-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-6-ol
SMILESC[C@H]1C[C@@H](O[C@H]2[C@@H]1C[C@@H](C(=C2)C)O)C[C@H](C)O
InChIInChI=1S/C14H24O3/c1-8-4-11(6-10(3)15)17-14-5-9(2)13(16)7-12(8)14/h5,8,10-16H,4,6-7H2,1-3H3/t8-,10-,11+,12+,13-,14+/m0/s1
InChIKeyLFSDIJOJOMGZFF-ARHAKPMWSA-N
MW240.34 g/mol
LogP1.30
Rot. Bonds2

About Trichobisabolin I

Trichobisabolin I (PubChem CID 146683396) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (2R,4S,4aR,6S,8aS)-2-[(2S)-2-hydroxypropyl]-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-6-ol.

Molecular Properties

Compound NameTrichobisabolin I
PubChem CID146683396
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(2R,4S,4aR,6S,8aS)-2-[(2S)-2-hydroxypropyl]-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-6-ol
SMILESC[C@H]1C[C@@H](O[C@H]2[C@@H]1C[C@@H](C(=C2)C)O)C[C@H](C)O
InChIInChI=1S/C14H24O3/c1-8-4-11(6-10(3)15)17-14-5-9(2)13(16)7-12(8)14/h5,8,10-16H,4,6-7H2,1-3H3/t8-,10-,11+,12+,13-,14+/m0/s1
InChIKeyLFSDIJOJOMGZFF-ARHAKPMWSA-N
XLogP1.30
TPSA49.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity300

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,10-Bisaboladiene-1,4-diol
CID 131752167
8-Hydroxy-(+)-delta-cadinene
CID 15983950
(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-ol
CID 25242674
2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-ol
CID 71339001
(2S,4S,4aS,8aR)-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4,4a,5,6,8a-hexahydro-2H-chromene
CID 100982633
2,5-Dihydroxybisabola-3,10-diene
CID 157009920
(1S,4R)-5-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-2-methylcyclohex-2-ene-1,4-diol
CID 168288347
(2S,4S,4aS,8aS)-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4,4a,5,6,8a-hexahydro-2H-chromene
CID 15484403
(+)-(1R,3R,6S,7S,11R)-3,12-dihydroxy-alpha-muurolene
CID 139584161
(+)-(1R,3R,6S,7S,11S)-3,12-dihydroxy-alpha-muurolene
CID 139588430
(+)-(1R,3R,6S,7S,8R,11S)-3,8,12-trihydroxy-alpha-muurolene
CID 139588432
Donacinol C
CID 139590906

Frequently Asked Questions

What is the IUPAC name of Trichobisabolin I?
The IUPAC name of Trichobisabolin I (CID 146683396) is (2R,4S,4aR,6S,8aS)-2-[(2S)-2-hydroxypropyl]-4,7-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-chromen-6-ol.
What is the SMILES notation for Trichobisabolin I?
The canonical SMILES for Trichobisabolin I is C[C@H]1C[C@@H](O[C@H]2[C@@H]1C[C@@H](C(=C2)C)O)C[C@H](C)O.
What is the InChIKey of Trichobisabolin I?
The InChIKey is LFSDIJOJOMGZFF-ARHAKPMWSA-N. The full InChI is InChI=1S/C14H24O3/c1-8-4-11(6-10(3)15)17-14-5-9(2)13(16)7-12(8)14/h5,8,10-16H,4,6-7H2,1-3H3/t8-,10-,11+,12+,13-,14+/m0/s1.
What are the key properties of Trichobisabolin I?
Trichobisabolin I has a molecular weight of 240.34 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Trichobisabolin I is sourced from PubChem (CID 146683396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).