[(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate

C17H26O4 — CID 122178658

IUPAC[(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate
SMILESC=C(C)[C@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]12CC=C(CO)[C@@H](O)C2
InChIInChI=1S/C17H26O4/c1-10(2)16-15(21-12(4)19)7-11(3)17(16)6-5-13(9-18)14(20)8-17/h5,11,14-16,18,20H,1,6-9H2,2-4H3/t11-,14-,15+,16-,17-/m0/s1
InChIKeyBRGWKDBQHPDPAZ-WZYMBKROSA-N
MW294.39 g/mol
LogP2.21
Rot. Bonds3

About [(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate

[(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate (PubChem CID 122178658) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate
PubChem CID122178658
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name[(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate
SMILESC=C(C)[C@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]12CC=C(CO)[C@@H](O)C2
InChIInChI=1S/C17H26O4/c1-10(2)16-15(21-12(4)19)7-11(3)17(16)6-5-13(9-18)14(20)8-17/h5,11,14-16,18,20H,1,6-9H2,2-4H3/t11-,14-,15+,16-,17-/m0/s1
InChIKeyBRGWKDBQHPDPAZ-WZYMBKROSA-N
XLogP2.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate?
The IUPAC name of [(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate (CID 122178658) is [(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate.
What is the SMILES notation for [(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate?
The canonical SMILES for [(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate is C=C(C)[C@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]12CC=C(CO)[C@@H](O)C2.
What is the InChIKey of [(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate?
The InChIKey is BRGWKDBQHPDPAZ-WZYMBKROSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(2)16-15(21-12(4)19)7-11(3)17(16)6-5-13(9-18)14(20)8-17/h5,11,14-16,18,20H,1,6-9H2,2-4H3/t11-,14-,15+,16-,17-/m0/s1.
What are the key properties of [(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate?
[(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate has a molecular weight of 294.39 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,5S,9S)-9-hydroxy-8-(hydroxymethyl)-1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate is sourced from PubChem (CID 122178658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).