(1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one

C20H28O5 — CID 162879360

IUPAC(1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
SMILESC=C1C[C@@H](O)C2OC2(C)CC[C@@H]2C(=CC=CC(C)(C)O)C(=O)OC[C@@H]12
InChIInChI=1S/C20H28O5/c1-12-10-16(21)17-20(4,25-17)9-7-13-14(6-5-8-19(2,3)23)18(22)24-11-15(12)13/h5-6,8,13,15-17,21,23H,1,7,9-11H2,2-4H3/t13-,15+,16-,17?,20?/m1/s1
InChIKeyDHTWVKTXQLZELP-WSRZGFJWSA-N
MW348.44 g/mol
LogP2.29
Rot. Bonds2

About (1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one

(1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one (PubChem CID 162879360) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one.

Molecular Properties

Compound Name(1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
PubChem CID162879360
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
SMILESC=C1C[C@@H](O)C2OC2(C)CC[C@@H]2C(=CC=CC(C)(C)O)C(=O)OC[C@@H]12
InChIInChI=1S/C20H28O5/c1-12-10-16(21)17-20(4,25-17)9-7-13-14(6-5-8-19(2,3)23)18(22)24-11-15(12)13/h5-6,8,13,15-17,21,23H,1,7,9-11H2,2-4H3/t13-,15+,16-,17?,20?/m1/s1
InChIKeyDHTWVKTXQLZELP-WSRZGFJWSA-N
XLogP2.29
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The IUPAC name of (1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one (CID 162879360) is (1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one.
What is the SMILES notation for (1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The canonical SMILES for (1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one is C=C1C[C@@H](O)C2OC2(C)CC[C@@H]2C(=CC=CC(C)(C)O)C(=O)OC[C@@H]12.
What is the InChIKey of (1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The InChIKey is DHTWVKTXQLZELP-WSRZGFJWSA-N. The full InChI is InChI=1S/C20H28O5/c1-12-10-16(21)17-20(4,25-17)9-7-13-14(6-5-8-19(2,3)23)18(22)24-11-15(12)13/h5-6,8,13,15-17,21,23H,1,7,9-11H2,2-4H3/t13-,15+,16-,17?,20?/m1/s1.
What are the key properties of (1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
(1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one has a molecular weight of 348.44 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,10R)-7-hydroxy-14-(4-hydroxy-4-methylpent-2-enylidene)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one is sourced from PubChem (CID 162879360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).