methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate

C19H32O3 — CID 129011735

IUPACmethyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
SMILESCC/C=C/CC[C@]1(C(=O)OC)CC[C@@H]2[C@@H](CC)[C@H](C)C[C@@]21O
InChIInChI=1S/C19H32O3/c1-5-7-8-9-11-18(17(20)22-4)12-10-16-15(6-2)14(3)13-19(16,18)21/h7-8,14-16,21H,5-6,9-13H2,1-4H3/b8-7+/t14-,15+,16-,18-,19-/m1/s1
InChIKeyVXIDRCYAVSIVDQ-LBUBNKLJSA-N
MW308.46 g/mol
LogP4.10
Rot. Bonds6

About methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate

methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate (PubChem CID 129011735) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
PubChem CID129011735
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Namemethyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate
SMILESCC/C=C/CC[C@]1(C(=O)OC)CC[C@@H]2[C@@H](CC)[C@H](C)C[C@@]21O
InChIInChI=1S/C19H32O3/c1-5-7-8-9-11-18(17(20)22-4)12-10-16-15(6-2)14(3)13-19(16,18)21/h7-8,14-16,21H,5-6,9-13H2,1-4H3/b8-7+/t14-,15+,16-,18-,19-/m1/s1
InChIKeyVXIDRCYAVSIVDQ-LBUBNKLJSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate with MolForge

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Related Compounds

CID 145957602
CID 145957602
21-deoxyophiobolin K
CID 139589865
5-[(3aS,4R,5R,6aS)-4-[(E)-4,4-dimethyloct-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]pentanoic acid
CID 129652063
methyl (1S,3aR,5S,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5-vinyloctahydropentalene-1-carboxylate
CID 129011730
methyl (1S,2R,3S)-1-(but-3-en-1-yl)-2-hydroxy-2,3-dimethylcyclopentane-1-carboxylate
CID 129011737
methyl (1S,3aR,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5,5-dimethyloctahydropentalene-1-carboxylate
CID 129011739
methyl (1S,3aR,5S,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5-isopropyloctahydropentalene-1-carboxylate
CID 129011743
methyl (1S,2R,3R)-2-hydroxy-2-methyl-1-(penta-3,4-dien-1-yl)-3-vinylcyclopentane-1-carboxylate
CID 129011744
methyl (1S,2R,3S)-1-((Z)-hex-3-en-1-yl)-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate
CID 129011746
methyl (1S,2R,3R)-2-hydroxy-3-isopropyl-2-methyl-1-(4-methylpent-3-en-1-yl)cyclopentane-1-carboxylate
CID 129011750
methyl (1S,2R,3S)-1-((E)-hex-3-en-1-yl)-2-hydroxy-2-methyl-3-propylcyclopentane-1-carboxylate
CID 129011752
methyl (1S,3aR,5S,6aR)-1-(but-3-en-1-yl)-6a-hydroxy-5-methyloctahydropentalene-1-carboxylate
CID 129011754

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The IUPAC name of methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate (CID 129011735) is methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate.
What is the SMILES notation for methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The canonical SMILES for methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate is CC/C=C/CC[C@]1(C(=O)OC)CC[C@@H]2[C@@H](CC)[C@H](C)C[C@@]21O.
What is the InChIKey of methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
The InChIKey is VXIDRCYAVSIVDQ-LBUBNKLJSA-N. The full InChI is InChI=1S/C19H32O3/c1-5-7-8-9-11-18(17(20)22-4)12-10-16-15(6-2)14(3)13-19(16,18)21/h7-8,14-16,21H,5-6,9-13H2,1-4H3/b8-7+/t14-,15+,16-,18-,19-/m1/s1.
What are the key properties of methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate?
methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate has a molecular weight of 308.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,4S,5R,6aR)-4-ethyl-1-[(E)-hex-3-enyl]-6a-hydroxy-5-methyl-2,3,3a,4,5,6-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 129011735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).