(1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol

C22H34O4 — CID 163018465

IUPAC(1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol
SMILESC=C1CC[C@H]2CCC3=C(C2(C)C)[C@](OC)(C/C(C)=C/[C@H](O)C1)O[C@@H]3OC
InChIInChI=1S/C22H34O4/c1-14-7-8-16-9-10-18-19(21(16,3)4)22(25-6,26-20(18)24-5)13-15(2)12-17(23)11-14/h12,16-17,20,23H,1,7-11,13H2,2-6H3/b15-12+/t16-,17+,20-,22-/m0/s1
InChIKeyXFWZSUKBNFVIMQ-YURZRUJYSA-N
MW362.51 g/mol
LogP4.50
Rot. Bonds2

About (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol

(1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol (PubChem CID 163018465) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol.

Molecular Properties

Compound Name(1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol
PubChem CID163018465
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol
SMILESC=C1CC[C@H]2CCC3=C(C2(C)C)[C@](OC)(C/C(C)=C/[C@H](O)C1)O[C@@H]3OC
InChIInChI=1S/C22H34O4/c1-14-7-8-16-9-10-18-19(21(16,3)4)22(25-6,26-20(18)24-5)13-15(2)12-17(23)11-14/h12,16-17,20,23H,1,7-11,13H2,2-6H3/b15-12+/t16-,17+,20-,22-/m0/s1
InChIKeyXFWZSUKBNFVIMQ-YURZRUJYSA-N
XLogP4.50
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol?
The IUPAC name of (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol (CID 163018465) is (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol.
What is the SMILES notation for (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol?
The canonical SMILES for (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol is C=C1CC[C@H]2CCC3=C(C2(C)C)[C@](OC)(C/C(C)=C/[C@H](O)C1)O[C@@H]3OC.
What is the InChIKey of (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol?
The InChIKey is XFWZSUKBNFVIMQ-YURZRUJYSA-N. The full InChI is InChI=1S/C22H34O4/c1-14-7-8-16-9-10-18-19(21(16,3)4)22(25-6,26-20(18)24-5)13-15(2)12-17(23)11-14/h12,16-17,20,23H,1,7-11,13H2,2-6H3/b15-12+/t16-,17+,20-,22-/m0/s1.
What are the key properties of (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol?
(1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol has a molecular weight of 362.51 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol is sourced from PubChem (CID 163018465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).