(1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol

C20H32O3 — CID 155566779

IUPAC(1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol
SMILESC/C1=C\CC[C@](C)(O)[C@@H]2C=C(C(C)C)[C@@H](C[C@]3(C)O[C@H]3CC1)O2
InChIInChI=1S/C20H32O3/c1-13(2)15-11-18-19(4,21)10-6-7-14(3)8-9-17-20(5,23-17)12-16(15)22-18/h7,11,13,16-18,21H,6,8-10,12H2,1-5H3/b14-7+/t16-,17+,18+,19+,20+/m1/s1
InChIKeyJGZXPWGYSZPDEM-JMLIFLKXSA-N
MW320.47 g/mol
LogP4.16
Rot. Bonds1

About (1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol

(1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol (PubChem CID 155566779) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol.

Molecular Properties

Compound Name(1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol
PubChem CID155566779
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol
SMILESC/C1=C\CC[C@](C)(O)[C@@H]2C=C(C(C)C)[C@@H](C[C@]3(C)O[C@H]3CC1)O2
InChIInChI=1S/C20H32O3/c1-13(2)15-11-18-19(4,21)10-6-7-14(3)8-9-17-20(5,23-17)12-16(15)22-18/h7,11,13,16-18,21H,6,8-10,12H2,1-5H3/b14-7+/t16-,17+,18+,19+,20+/m1/s1
InChIKeyJGZXPWGYSZPDEM-JMLIFLKXSA-N
XLogP4.16
TPSA41.99 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 (1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol?
The IUPAC name of (1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol (CID 155566779) is (1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol.
What is the SMILES notation for (1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol?
The canonical SMILES for (1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol is C/C1=C\CC[C@](C)(O)[C@@H]2C=C(C(C)C)[C@@H](C[C@]3(C)O[C@H]3CC1)O2.
What is the InChIKey of (1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol?
The InChIKey is JGZXPWGYSZPDEM-JMLIFLKXSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)15-11-18-19(4,21)10-6-7-14(3)8-9-17-20(5,23-17)12-16(15)22-18/h7,11,13,16-18,21H,6,8-10,12H2,1-5H3/b14-7+/t16-,17+,18+,19+,20+/m1/s1.
What are the key properties of (1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol?
(1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-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 (1R,3S,5S,8E,12S,13S)-3,8,12-trimethyl-15-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadeca-8,14-dien-12-ol is sourced from PubChem (CID 155566779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).