(3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one

C20H28O4 — CID 46197043

IUPAC(3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
SMILESC=C1C2=C[C@H](O)[C@@H](C)[C@]1(C)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C20H28O4/c1-11-13-10-14(21)12(2)18(11,3)8-9-19(4)15(23-19)6-7-20(5)17(24-20)16(13)22/h10,12,14-15,17,21H,1,6-9H2,2-5H3/t12-,14+,15+,17-,18-,19+,20-/m1/s1
InChIKeyVFVFKTQEVKMQJC-BKYSWEQVSA-N
MW332.44 g/mol
LogP2.94
Rot. Bonds

About (3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one

(3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one (PubChem CID 46197043) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one.

Molecular Properties

Compound Name(3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
PubChem CID46197043
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one
SMILESC=C1C2=C[C@H](O)[C@@H](C)[C@]1(C)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1C2=O
InChIInChI=1S/C20H28O4/c1-11-13-10-14(21)12(2)18(11,3)8-9-19(4)15(23-19)6-7-20(5)17(24-20)16(13)22/h10,12,14-15,17,21H,1,6-9H2,2-5H3/t12-,14+,15+,17-,18-,19+,20-/m1/s1
InChIKeyVFVFKTQEVKMQJC-BKYSWEQVSA-N
XLogP2.94
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one?
The IUPAC name of (3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one (CID 46197043) is (3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one.
What is the SMILES notation for (3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one?
The canonical SMILES for (3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one is C=C1C2=C[C@H](O)[C@@H](C)[C@]1(C)CC[C@]1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1C2=O.
What is the InChIKey of (3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one?
The InChIKey is VFVFKTQEVKMQJC-BKYSWEQVSA-N. The full InChI is InChI=1S/C20H28O4/c1-11-13-10-14(21)12(2)18(11,3)8-9-19(4)15(23-19)6-7-20(5)17(24-20)16(13)22/h10,12,14-15,17,21H,1,6-9H2,2-5H3/t12-,14+,15+,17-,18-,19+,20-/m1/s1.
What are the key properties of (3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one?
(3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one has a molecular weight of 332.44 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,10S,13S,14S,15S)-15-hydroxy-5,10,13,14-tetramethyl-17-methylidene-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one is sourced from PubChem (CID 46197043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).