(1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one

C22H32O4 — CID 166656080

IUPAC(1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one
SMILESCC1C[C@@]2(C)[C@@H](CC[C@]3(C)C(C)C(C)(C)[C@@H](O)[C@@H]4O[C@]423)C2=C1C(=O)OC2
InChIInChI=1S/C22H32O4/c1-11-9-21(6)14(13-10-25-18(24)15(11)13)7-8-20(5)12(2)19(3,4)16(23)17-22(20,21)26-17/h11-12,14,16-17,23H,7-10H2,1-6H3/t11?,12?,14-,16-,17-,20+,21-,22-/m0/s1
InChIKeyMDSWJICUHJGGEZ-PESFAZAYSA-N
MW360.49 g/mol
LogP3.48
Rot. Bonds

About (1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one

(1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one (PubChem CID 166656080) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one.

Molecular Properties

Compound Name(1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one
PubChem CID166656080
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one
SMILESCC1C[C@@]2(C)[C@@H](CC[C@]3(C)C(C)C(C)(C)[C@@H](O)[C@@H]4O[C@]423)C2=C1C(=O)OC2
InChIInChI=1S/C22H32O4/c1-11-9-21(6)14(13-10-25-18(24)15(11)13)7-8-20(5)12(2)19(3,4)16(23)17-22(20,21)26-17/h11-12,14,16-17,23H,7-10H2,1-6H3/t11?,12?,14-,16-,17-,20+,21-,22-/m0/s1
InChIKeyMDSWJICUHJGGEZ-PESFAZAYSA-N
XLogP3.48
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one?
The IUPAC name of (1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one (CID 166656080) is (1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one.
What is the SMILES notation for (1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one?
The canonical SMILES for (1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one is CC1C[C@@]2(C)[C@@H](CC[C@]3(C)C(C)C(C)(C)[C@@H](O)[C@@H]4O[C@]423)C2=C1C(=O)OC2.
What is the InChIKey of (1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one?
The InChIKey is MDSWJICUHJGGEZ-PESFAZAYSA-N. The full InChI is InChI=1S/C22H32O4/c1-11-9-21(6)14(13-10-25-18(24)15(11)13)7-8-20(5)12(2)19(3,4)16(23)17-22(20,21)26-17/h11-12,14,16-17,23H,7-10H2,1-6H3/t11?,12?,14-,16-,17-,20+,21-,22-/m0/s1.
What are the key properties of (1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one?
(1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one has a molecular weight of 360.49 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R,8R,11S)-5-hydroxy-1,6,6,7,8,17-hexamethyl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one is sourced from PubChem (CID 166656080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).