(1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol

C21H32O3 — CID 166634974

IUPAC(1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]34CO[C@H](OC)C3=C[C@@H](O)C[C@@H]42)C1
InChIInChI=1S/C21H32O3/c1-5-19(2)8-9-20(3)14(12-19)6-7-21-13-24-18(23-4)16(21)10-15(22)11-17(20)21/h5,10,14-15,17-18,22H,1,6-9,11-13H2,2-4H3/t14-,15+,17+,18-,19-,20-,21-/m0/s1
InChIKeyVMTSJVFJNZNDCO-ZICUHAMLSA-N
MW332.48 g/mol
LogP4.08
Rot. Bonds2

About (1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol

(1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol (PubChem CID 166634974) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol.

Molecular Properties

Compound Name(1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol
PubChem CID166634974
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol
SMILESC=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]34CO[C@H](OC)C3=C[C@@H](O)C[C@@H]42)C1
InChIInChI=1S/C21H32O3/c1-5-19(2)8-9-20(3)14(12-19)6-7-21-13-24-18(23-4)16(21)10-15(22)11-17(20)21/h5,10,14-15,17-18,22H,1,6-9,11-13H2,2-4H3/t14-,15+,17+,18-,19-,20-,21-/m0/s1
InChIKeyVMTSJVFJNZNDCO-ZICUHAMLSA-N
XLogP4.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol with MolForge

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Related Compounds

(4aR,4bS,7S,8aS,10aS)-7-ethenyl-2-hydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
CID 11659464
(1R,4aR,4bS,7S,8aS,10aS)-7-ethenyl-1,4b,7,10a-tetramethyl-1,3,4,4a,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 166633134
7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid
CID 163112614
(1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol
CID 101320285
(2R,3R,4aR,4bS,7S,8aS)-7-ethenyl-1,1,4b,7-tetramethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthrene-2,3-diol
CID 177472003
(1R,3S,5S,6aS,7R,8R,10S)-1,3,10-trimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-ol
CID 132934366
4-ethenyl-2,4-dimethylcyclohexan-1-ol
CID 58534503
(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162965640
[(1R,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
CID 172883439
(2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163091375
(1R,4R,6R,9S,10S)-6-ethenyl-6,14,14-trimethyl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadecan-16-ol
CID 101020019
(1R,4R,6R,9S,10S,16S)-6-ethenyl-6,14,14-trimethyl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadecan-16-ol
CID 162877377

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol?
The IUPAC name of (1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol (CID 166634974) is (1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol.
What is the SMILES notation for (1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol?
The canonical SMILES for (1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol is C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]34CO[C@H](OC)C3=C[C@@H](O)C[C@@H]42)C1.
What is the InChIKey of (1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol?
The InChIKey is VMTSJVFJNZNDCO-ZICUHAMLSA-N. The full InChI is InChI=1S/C21H32O3/c1-5-19(2)8-9-20(3)14(12-19)6-7-21-13-24-18(23-4)16(21)10-15(22)11-17(20)21/h5,10,14-15,17-18,22H,1,6-9,11-13H2,2-4H3/t14-,15+,17+,18-,19-,20-,21-/m0/s1.
What are the key properties of (1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol?
(1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol has a molecular weight of 332.48 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,9S,10R,12S,15S)-6-ethenyl-15-methoxy-6,9-dimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadec-13-en-12-ol is sourced from PubChem (CID 166634974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).