(2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione

C17H22O5 — CID 146030024

IUPAC(2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione
SMILESCC1CC2OC(=O)C3(C)C2C(O[C@]3(C)O)[C@]2(C)C(=O)CC=C12
InChIInChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5,8,10,12-13,20H,6-7H2,1-4H3/t8?,10?,12?,13?,15-,16?,17-/m0/s1
InChIKeyOVNGADDROTVNLA-XHMKOFMISA-N
MW306.36 g/mol
LogP1.59
Rot. Bonds

About (2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione

(2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione (PubChem CID 146030024) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione.

Molecular Properties

Compound Name(2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione
PubChem CID146030024
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione
SMILESCC1CC2OC(=O)C3(C)C2C(O[C@]3(C)O)[C@]2(C)C(=O)CC=C12
InChIInChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5,8,10,12-13,20H,6-7H2,1-4H3/t8?,10?,12?,13?,15-,16?,17-/m0/s1
InChIKeyOVNGADDROTVNLA-XHMKOFMISA-N
XLogP1.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione?
The IUPAC name of (2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione (CID 146030024) is (2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione.
What is the SMILES notation for (2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione?
The canonical SMILES for (2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione is CC1CC2OC(=O)C3(C)C2C(O[C@]3(C)O)[C@]2(C)C(=O)CC=C12.
What is the InChIKey of (2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione?
The InChIKey is OVNGADDROTVNLA-XHMKOFMISA-N. The full InChI is InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5,8,10,12-13,20H,6-7H2,1-4H3/t8?,10?,12?,13?,15-,16?,17-/m0/s1.
What are the key properties of (2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione?
(2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione has a molecular weight of 306.36 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,13S)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-5-ene-3,11-dione is sourced from PubChem (CID 146030024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).