(1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol

C22H34O — CID 122493185

IUPAC(1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol
SMILESC=C1CC[C@H](C)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@H](C)O)CC[C@@H]12
InChIInChI=1S/C22H34O/c1-15-7-8-16(2)19(14-15)10-9-18-6-5-13-22(4)20(17(3)23)11-12-21(18)22/h9-10,15,17,20-21,23H,2,5-8,11-14H2,1,3-4H3/b18-9+,19-10+/t15-,17-,20+,21-,22+/m0/s1
InChIKeyDYHWAYZUZNUTJL-GBSTXSROSA-N
MW314.51 g/mol
LogP5.81
Rot. Bonds2

About (1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol

(1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol (PubChem CID 122493185) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is (1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol
PubChem CID122493185
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name(1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol
SMILESC=C1CC[C@H](C)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@H](C)O)CC[C@@H]12
InChIInChI=1S/C22H34O/c1-15-7-8-16(2)19(14-15)10-9-18-6-5-13-22(4)20(17(3)23)11-12-21(18)22/h9-10,15,17,20-21,23H,2,5-8,11-14H2,1,3-4H3/b18-9+,19-10+/t15-,17-,20+,21-,22+/m0/s1
InChIKeyDYHWAYZUZNUTJL-GBSTXSROSA-N
XLogP5.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol with MolForge

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Related Compounds

(1S,3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexan-1-ol
CID 142026083
(4E)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-[(2Z)-2-(5-methyl-2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methane;pentane
CID 177352709
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 89322129
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6540731
(1S,3Z)-3-[(2E)-2-[(1R,3aR,7aS)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 124871811
(1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 86280331
(1S,3Z)-3-[(2E)-2-[1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 59753066
(E,3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-4-ene-2,3-diol
CID 5283699
(1R,3Z)-3-[(2E)-2-[1-[(E,2S,5R)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 176520112
(1S,3Z,4E)-4-ethylidene-3-[(2E)-2-[1-[(1S)-1-hydroxyethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 142026019
1-[(1S,3E)-3-[(2E)-2-[(1R)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]ethanone
CID 153370594
1-[(1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]ethanone
CID 153370566

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol?
The IUPAC name of (1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol (CID 122493185) is (1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol.
What is the SMILES notation for (1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol?
The canonical SMILES for (1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol is C=C1CC[C@H](C)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@H](C)O)CC[C@@H]12.
What is the InChIKey of (1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol?
The InChIKey is DYHWAYZUZNUTJL-GBSTXSROSA-N. The full InChI is InChI=1S/C22H34O/c1-15-7-8-16(2)19(14-15)10-9-18-6-5-13-22(4)20(17(3)23)11-12-21(18)22/h9-10,15,17,20-21,23H,2,5-8,11-14H2,1,3-4H3/b18-9+,19-10+/t15-,17-,20+,21-,22+/m0/s1.
What are the key properties of (1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol?
(1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol has a molecular weight of 314.51 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol is sourced from PubChem (CID 122493185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).