[(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C21H34O3 — CID 10314858

IUPAC[(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESC/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](CO)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C21H34O3/c1-6-8-15-11-16-10-9-14(3)17(13-22)19(16)18(12-15)24-20(23)21(4,5)7-2/h6,8-10,14-19,22H,7,11-13H2,1-5H3/b8-6+/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeySNXFYYUEPYMGPN-MPDGVJHPSA-N
MW334.50 g/mol
LogP4.37
Rot. Bonds5

About [(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 10314858) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is [(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID10314858
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name[(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESC/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](CO)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C21H34O3/c1-6-8-15-11-16-10-9-14(3)17(13-22)19(16)18(12-15)24-20(23)21(4,5)7-2/h6,8-10,14-19,22H,7,11-13H2,1-5H3/b8-6+/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeySNXFYYUEPYMGPN-MPDGVJHPSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

2,2-Dimethyl-butyric acid (1S,3S,4aR,7S,8S,8aS)-8-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-3-((E)-propenyl)-1,2,3,4,4a,7,8,8a-octahydro-naphthalen-1-yl ester
CID 9803625
6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 24121301
Kaempulchraol Q
CID 122397561
[(4aS,4bR,8R,8aR,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-yl] acetate
CID 11405267
Ethyl Lansiolate
CID 53262848
[(1R,3S,4aS,4bR,7S,10aS)-3-acetyloxy-7-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 145987720
[(2R,4aS,4bR,7S,10aS)-7-(hydroxymethyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl] acetate
CID 145993920
[(1R,4aS,4bS,5R,7R,10aR)-7-ethenyl-5-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 71725772
[(2R,4R,4aS,4bS,7S,8aR)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] acetate
CID 71725774
Methyl lansiolate
CID 21635001
[(1R,4aR,4bS,8aR,10R,10aR)-7-ethenyl-10-hydroxy-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 21674168
Aylthonic Acid
CID 44419675

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 10314858) is [(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate is C/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](CO)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of [(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is SNXFYYUEPYMGPN-MPDGVJHPSA-N. The full InChI is InChI=1S/C21H34O3/c1-6-8-15-11-16-10-9-14(3)17(13-22)19(16)18(12-15)24-20(23)21(4,5)7-2/h6,8-10,14-19,22H,7,11-13H2,1-5H3/b8-6+/t14-,15-,16-,17-,18-,19-/m0/s1.
What are the key properties of [(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 334.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4aR,7S,8S,8aS)-8-(hydroxymethyl)-7-methyl-3-[(E)-prop-1-enyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 10314858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).