(1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol

C20H32O3 — CID 24801758

IUPAC(1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol
SMILESC/C1=C\CC[C@]2(C)O[C@H]2/C=C(/C(C)C)C[C@H](O)[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H32O3/c1-13(2)15-11-16(21)20(5)17(23-20)9-8-14(3)7-6-10-19(4)18(12-15)22-19/h7,12-13,16-18,21H,6,8-11H2,1-5H3/b14-7+,15-12+/t16-,17-,18-,19-,20-/m0/s1
InChIKeyAIAZQWPYYSEAAV-KGDCXYFXSA-N
MW320.47 g/mol
LogP4.16
Rot. Bonds1

About (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol

(1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol (PubChem CID 24801758) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol.

Molecular Properties

Compound Name(1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol
PubChem CID24801758
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol
SMILESC/C1=C\CC[C@]2(C)O[C@H]2/C=C(/C(C)C)C[C@H](O)[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H32O3/c1-13(2)15-11-16(21)20(5)17(23-20)9-8-14(3)7-6-10-19(4)18(12-15)22-19/h7,12-13,16-18,21H,6,8-11H2,1-5H3/b14-7+,15-12+/t16-,17-,18-,19-,20-/m0/s1
InChIKeyAIAZQWPYYSEAAV-KGDCXYFXSA-N
XLogP4.16
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol?
The IUPAC name of (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol (CID 24801758) is (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol.
What is the SMILES notation for (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol?
The canonical SMILES for (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol is C/C1=C\CC[C@]2(C)O[C@H]2/C=C(/C(C)C)C[C@H](O)[C@]2(C)O[C@H]2CC1.
What is the InChIKey of (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol?
The InChIKey is AIAZQWPYYSEAAV-KGDCXYFXSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)15-11-16(21)20(5)17(23-20)9-8-14(3)7-6-10-19(4)18(12-15)22-19/h7,12-13,16-18,21H,6,8-11H2,1-5H3/b14-7+,15-12+/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol?
(1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol has a molecular weight of 320.47 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4E,6S,8S,11E,15S)-1,8,12-trimethyl-4-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-4,11-dien-2-ol is sourced from PubChem (CID 24801758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).