(1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

C20H32O4 — CID 101290203

IUPAC(1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
SMILESC/C1=C/CC[C@](C)(O)[C@H]2C[C@@H](CC[C@]3(C)O[C@H]3CC1)[C@H](C)C(=O)O2
InChIInChI=1S/C20H32O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,14-17,22H,5,7-12H2,1-4H3/b13-6-/t14-,15+,16-,17+,19-,20-/m0/s1
InChIKeyWDEIQHZSEQJHHX-JFHFNDMVSA-N
MW336.47 g/mol
LogP3.76
Rot. Bonds

About (1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

(1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one (PubChem CID 101290203) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one.

Molecular Properties

Compound Name(1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
PubChem CID101290203
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
SMILESC/C1=C/CC[C@](C)(O)[C@H]2C[C@@H](CC[C@]3(C)O[C@H]3CC1)[C@H](C)C(=O)O2
InChIInChI=1S/C20H32O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,14-17,22H,5,7-12H2,1-4H3/b13-6-/t14-,15+,16-,17+,19-,20-/m0/s1
InChIKeyWDEIQHZSEQJHHX-JFHFNDMVSA-N
XLogP3.76
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The IUPAC name of (1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one (CID 101290203) is (1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one.
What is the SMILES notation for (1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The canonical SMILES for (1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one is C/C1=C/CC[C@](C)(O)[C@H]2C[C@@H](CC[C@]3(C)O[C@H]3CC1)[C@H](C)C(=O)O2.
What is the InChIKey of (1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The InChIKey is WDEIQHZSEQJHHX-JFHFNDMVSA-N. The full InChI is InChI=1S/C20H32O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,14-17,22H,5,7-12H2,1-4H3/b13-6-/t14-,15+,16-,17+,19-,20-/m0/s1.
What are the key properties of (1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
(1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one has a molecular weight of 336.47 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one is sourced from PubChem (CID 101290203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).