(1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one

C20H30O5 — CID 162934870

IUPAC(1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one
SMILESC/C1=C\[C@@H]2[C@H](CC[C@]3(C)O[C@H]3[C@H]3[C@@H](O)[C@](C)(O)C[C@]3(O)C1=O)C2(C)C
InChIInChI=1S/C20H30O5/c1-10-8-12-11(17(12,2)3)6-7-19(5)16(25-19)13-15(22)18(4,23)9-20(13,24)14(10)21/h8,11-13,15-16,22-24H,6-7,9H2,1-5H3/b10-8+/t11-,12+,13+,15+,16-,18+,19-,20+/m0/s1
InChIKeyPSYHYARVKXLDQQ-LSWNBBDBSA-N
MW350.46 g/mol
LogP1.59
Rot. Bonds

About (1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one

(1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one (PubChem CID 162934870) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one.

Molecular Properties

Compound Name(1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one
PubChem CID162934870
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one
SMILESC/C1=C\[C@@H]2[C@H](CC[C@]3(C)O[C@H]3[C@H]3[C@@H](O)[C@](C)(O)C[C@]3(O)C1=O)C2(C)C
InChIInChI=1S/C20H30O5/c1-10-8-12-11(17(12,2)3)6-7-19(5)16(25-19)13-15(22)18(4,23)9-20(13,24)14(10)21/h8,11-13,15-16,22-24H,6-7,9H2,1-5H3/b10-8+/t11-,12+,13+,15+,16-,18+,19-,20+/m0/s1
InChIKeyPSYHYARVKXLDQQ-LSWNBBDBSA-N
XLogP1.59
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one?
The IUPAC name of (1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one (CID 162934870) is (1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one.
What is the SMILES notation for (1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one?
The canonical SMILES for (1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one is C/C1=C\[C@@H]2[C@H](CC[C@]3(C)O[C@H]3[C@H]3[C@@H](O)[C@](C)(O)C[C@]3(O)C1=O)C2(C)C.
What is the InChIKey of (1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one?
The InChIKey is PSYHYARVKXLDQQ-LSWNBBDBSA-N. The full InChI is InChI=1S/C20H30O5/c1-10-8-12-11(17(12,2)3)6-7-19(5)16(25-19)13-15(22)18(4,23)9-20(13,24)14(10)21/h8,11-13,15-16,22-24H,6-7,9H2,1-5H3/b10-8+/t11-,12+,13+,15+,16-,18+,19-,20+/m0/s1.
What are the key properties of (1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one?
(1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one has a molecular weight of 350.46 g/mol, XLogP of 1.59, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one is sourced from PubChem (CID 162934870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).