(1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one

C21H32O6 — CID 162893290

IUPAC(1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
SMILESCO[C@]12C/C(C)=C/CC[C@@H](C)[C@@H]3CC[C@@](C)(O3)[C@@H](O)[C@H](O)C1=C(C)C(=O)O2
InChIInChI=1S/C21H32O6/c1-12-7-6-8-13(2)15-9-10-20(4,26-15)18(23)17(22)16-14(3)19(24)27-21(16,11-12)25-5/h7,13,15,17-18,22-23H,6,8-11H2,1-5H3/b12-7+/t13-,15+,17-,18+,20-,21+/m1/s1
InChIKeyXNCQSLQRDRRFCP-NYQPBYFUSA-N
MW380.48 g/mol
LogP2.63
Rot. Bonds1

About (1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one

(1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one (PubChem CID 162893290) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one.

Molecular Properties

Compound Name(1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
PubChem CID162893290
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
SMILESCO[C@]12C/C(C)=C/CC[C@@H](C)[C@@H]3CC[C@@](C)(O3)[C@@H](O)[C@H](O)C1=C(C)C(=O)O2
InChIInChI=1S/C21H32O6/c1-12-7-6-8-13(2)15-9-10-20(4,26-15)18(23)17(22)16-14(3)19(24)27-21(16,11-12)25-5/h7,13,15,17-18,22-23H,6,8-11H2,1-5H3/b12-7+/t13-,15+,17-,18+,20-,21+/m1/s1
InChIKeyXNCQSLQRDRRFCP-NYQPBYFUSA-N
XLogP2.63
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
The IUPAC name of (1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one (CID 162893290) is (1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one.
What is the SMILES notation for (1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
The canonical SMILES for (1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one is CO[C@]12C/C(C)=C/CC[C@@H](C)[C@@H]3CC[C@@](C)(O3)[C@@H](O)[C@H](O)C1=C(C)C(=O)O2.
What is the InChIKey of (1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
The InChIKey is XNCQSLQRDRRFCP-NYQPBYFUSA-N. The full InChI is InChI=1S/C21H32O6/c1-12-7-6-8-13(2)15-9-10-20(4,26-15)18(23)17(22)16-14(3)19(24)27-21(16,11-12)25-5/h7,13,15,17-18,22-23H,6,8-11H2,1-5H3/b12-7+/t13-,15+,17-,18+,20-,21+/m1/s1.
What are the key properties of (1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
(1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one has a molecular weight of 380.48 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,8S,10E,14R,15S)-2,3-dihydroxy-8-methoxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one is sourced from PubChem (CID 162893290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).