[(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol

C21H32O3 — CID 166633457

IUPAC[(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol
SMILESC=C[C@@]1(C)CC[C@]2(C)C3C[C@H]4C=C(CO)[C@]3(CC[C@H]2C1)C(OC)O4
InChIInChI=1S/C21H32O3/c1-5-19(2)8-9-20(3)14(12-19)6-7-21-15(13-22)10-16(11-17(20)21)24-18(21)23-4/h5,10,14,16-18,22H,1,6-9,11-13H2,2-4H3/t14-,16+,17?,18?,19-,20-,21-/m0/s1
InChIKeyIFZDVNIYORHNKG-SPHZRBFLSA-N
MW332.48 g/mol
LogP4.08
Rot. Bonds3

About [(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol

[(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol (PubChem CID 166633457) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol.

Molecular Properties

Compound Name[(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol
PubChem CID166633457
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol
SMILESC=C[C@@]1(C)CC[C@]2(C)C3C[C@H]4C=C(CO)[C@]3(CC[C@H]2C1)C(OC)O4
InChIInChI=1S/C21H32O3/c1-5-19(2)8-9-20(3)14(12-19)6-7-21-15(13-22)10-16(11-17(20)21)24-18(21)23-4/h5,10,14,16-18,22H,1,6-9,11-13H2,2-4H3/t14-,16+,17?,18?,19-,20-,21-/m0/s1
InChIKeyIFZDVNIYORHNKG-SPHZRBFLSA-N
XLogP4.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol?
The IUPAC name of [(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol (CID 166633457) is [(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol.
What is the SMILES notation for [(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol?
The canonical SMILES for [(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol is C=C[C@@]1(C)CC[C@]2(C)C3C[C@H]4C=C(CO)[C@]3(CC[C@H]2C1)C(OC)O4.
What is the InChIKey of [(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol?
The InChIKey is IFZDVNIYORHNKG-SPHZRBFLSA-N. The full InChI is InChI=1S/C21H32O3/c1-5-19(2)8-9-20(3)14(12-19)6-7-21-15(13-22)10-16(11-17(20)21)24-18(21)23-4/h5,10,14,16-18,22H,1,6-9,11-13H2,2-4H3/t14-,16+,17?,18?,19-,20-,21-/m0/s1.
What are the key properties of [(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol?
[(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol has a molecular weight of 332.48 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6S,9S,12S)-6-ethenyl-14-methoxy-6,9-dimethyl-13-oxatetracyclo[10.2.2.01,10.04,9]hexadec-15-en-15-yl]methanol is sourced from PubChem (CID 166633457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).