(2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol

C18H32O4Si — CID 162419464

IUPAC(2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol
SMILESC=C[C@]1(C)C[C@H](O)[C@H]2C[C@@H](OC)O[C@@H]2CC(=C)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C18H32O4Si/c1-8-18(3)11-14(19)13-10-16(20-4)21-15(13)9-12(2)17(18)22-23(5,6)7/h8,13-17,19H,1-2,9-11H2,3-7H3/t13-,14+,15-,16+,17-,18-/m1/s1
InChIKeyWJKWHBOCHBERRU-UCIFAOBLSA-N
MW340.54 g/mol
LogP3.49
Rot. Bonds4

About (2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol

(2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol (PubChem CID 162419464) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is (2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol.

Molecular Properties

Compound Name(2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol
PubChem CID162419464
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Name(2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol
SMILESC=C[C@]1(C)C[C@H](O)[C@H]2C[C@@H](OC)O[C@@H]2CC(=C)[C@H]1O[Si](C)(C)C
InChIInChI=1S/C18H32O4Si/c1-8-18(3)11-14(19)13-10-16(20-4)21-15(13)9-12(2)17(18)22-23(5,6)7/h8,13-17,19H,1-2,9-11H2,3-7H3/t13-,14+,15-,16+,17-,18-/m1/s1
InChIKeyWJKWHBOCHBERRU-UCIFAOBLSA-N
XLogP3.49
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol?
The IUPAC name of (2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol (CID 162419464) is (2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol.
What is the SMILES notation for (2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol?
The canonical SMILES for (2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol is C=C[C@]1(C)C[C@H](O)[C@H]2C[C@@H](OC)O[C@@H]2CC(=C)[C@H]1O[Si](C)(C)C.
What is the InChIKey of (2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol?
The InChIKey is WJKWHBOCHBERRU-UCIFAOBLSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-8-18(3)11-14(19)13-10-16(20-4)21-15(13)9-12(2)17(18)22-23(5,6)7/h8,13-17,19H,1-2,9-11H2,3-7H3/t13-,14+,15-,16+,17-,18-/m1/s1.
What are the key properties of (2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol?
(2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol has a molecular weight of 340.54 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,4S,6S,7R,9aR)-6-ethenyl-2-methoxy-6-methyl-8-methylidene-7-trimethylsilyloxy-2,3,3a,4,5,7,9,9a-octahydrocycloocta[b]furan-4-ol is sourced from PubChem (CID 162419464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).