trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol

C27H44O5S — CID 102398376

IUPACtrans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol
SMILESC[C@H](SCCC(C)(C)O)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(OCCO)[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C27H44O5S/c1-18(33-15-12-26(2,3)31)21-9-10-22-20(6-5-11-27(21,22)4)8-7-19-16-23(29)25(24(30)17-19)32-14-13-28/h7-9,18,22-25,28-31H,5-6,10-17H2,1-4H3/b19-7-,20-8+/t18-,22-,23+,24+,25?,27+/m0/s1
InChIKeyHOIJYQANAHXGMO-FYFWEFDJSA-N
MW480.71 g/mol
LogP4.15
Rot. Bonds9

About trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol (PubChem CID 102398376) has the molecular formula C27H44O5S and a molecular weight of 480.71 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol
PubChem CID102398376
Molecular FormulaC27H44O5S
Molecular Weight480.71 g/mol
Exact Mass480.29
IUPAC Nametrans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol
SMILESC[C@H](SCCC(C)(C)O)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(OCCO)[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C27H44O5S/c1-18(33-15-12-26(2,3)31)21-9-10-22-20(6-5-11-27(21,22)4)8-7-19-16-23(29)25(24(30)17-19)32-14-13-28/h7-9,18,22-25,28-31H,5-6,10-17H2,1-4H3/b19-7-,20-8+/t18-,22-,23+,24+,25?,27+/m0/s1
InChIKeyHOIJYQANAHXGMO-FYFWEFDJSA-N
XLogP4.15
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.71
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 25099137
trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 143286956
ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol
CID 143286988
trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
CID 76685110
(3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol
CID 102175081
(5Z)-5-[(2E)-2-(7a-methyl-1-propan-2-yl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene)ethylidene]-2-methylcyclohexan-1-ol;3-ethylpent-1-en-3-ol
CID 143287006
cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol
CID 143286983
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10297419
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59887784
(3Z)-3-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 142115399
(3R)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 58754547
(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 12019513

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol (CID 102398376) is trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol is C[C@H](SCCC(C)(C)O)C1=CC[C@H]2/C(=C/C=C3C[C@@H](O)C(OCCO)[C@H](O)C3)CCC[C@]12C.
What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol?
The InChIKey is HOIJYQANAHXGMO-FYFWEFDJSA-N. The full InChI is InChI=1S/C27H44O5S/c1-18(33-15-12-26(2,3)31)21-9-10-22-20(6-5-11-27(21,22)4)8-7-19-16-23(29)25(24(30)17-19)32-14-13-28/h7-9,18,22-25,28-31H,5-6,10-17H2,1-4H3/b19-7-,20-8+/t18-,22-,23+,24+,25?,27+/m0/s1.
What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol?
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol has a molecular weight of 480.71 g/mol, XLogP of 4.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol is sourced from PubChem (CID 102398376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).