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

C23H34O3 — CID 131769828

IUPAC(3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal
SMILESC=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CC=O)C[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7+/t15-,19+,20-,21+,22+,23-/m0/s1
InChIKeyAOVGFTJYESGAEA-ZSCXDZJGSA-N
MW358.52 g/mol
LogP4.35
Rot. Bonds4

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

(3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal (PubChem CID 131769828) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal.

Molecular Properties

Compound Name(3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal
PubChem CID131769828
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal
SMILESC=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CC=O)C[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7+/t15-,19+,20-,21+,22+,23-/m0/s1
InChIKeyAOVGFTJYESGAEA-ZSCXDZJGSA-N
XLogP4.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal?
The IUPAC name of (3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal (CID 131769828) is (3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal.
What is the SMILES notation for (3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal?
The canonical SMILES for (3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal is C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CC=O)C[C@@H](O)C[C@H]1O.
What is the InChIKey of (3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal?
The InChIKey is AOVGFTJYESGAEA-ZSCXDZJGSA-N. The full InChI is InChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7+/t15-,19+,20-,21+,22+,23-/m0/s1.
What are the key properties of (3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal?
(3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal has a molecular weight of 358.52 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S,3aR,4E,7aS)-4-[(2E)-2-[(3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butanal is sourced from PubChem (CID 131769828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).