(1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione

C20H26O3 — CID 139292016

IUPAC(1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione
SMILESC=C1CC[C@H]2[C@@H]([C@@H]3[C@@H]1C1=C(C(=O)[C@H]3C)[C@@H](O)[C@H](C)C1=O)C2(C)C
InChIInChI=1S/C20H26O3/c1-8-6-7-11-16(20(11,4)5)13-9(2)17(21)15-14(12(8)13)18(22)10(3)19(15)23/h9-13,16,19,23H,1,6-7H2,2-5H3/t9-,10+,11-,12+,13-,16-,19-/m0/s1
InChIKeyPOSJOOWBIBDQRR-NPUSIUFYSA-N
MW314.43 g/mol
LogP2.94
Rot. Bonds

About (1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione

(1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione (PubChem CID 139292016) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione.

Molecular Properties

Compound Name(1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione
PubChem CID139292016
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione
SMILESC=C1CC[C@H]2[C@@H]([C@@H]3[C@@H]1C1=C(C(=O)[C@H]3C)[C@@H](O)[C@H](C)C1=O)C2(C)C
InChIInChI=1S/C20H26O3/c1-8-6-7-11-16(20(11,4)5)13-9(2)17(21)15-14(12(8)13)18(22)10(3)19(15)23/h9-13,16,19,23H,1,6-7H2,2-5H3/t9-,10+,11-,12+,13-,16-,19-/m0/s1
InChIKeyPOSJOOWBIBDQRR-NPUSIUFYSA-N
XLogP2.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione?
The IUPAC name of (1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione (CID 139292016) is (1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione.
What is the SMILES notation for (1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione?
The canonical SMILES for (1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione is C=C1CC[C@H]2[C@@H]([C@@H]3[C@@H]1C1=C(C(=O)[C@H]3C)[C@@H](O)[C@H](C)C1=O)C2(C)C.
What is the InChIKey of (1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione?
The InChIKey is POSJOOWBIBDQRR-NPUSIUFYSA-N. The full InChI is InChI=1S/C20H26O3/c1-8-6-7-11-16(20(11,4)5)13-9(2)17(21)15-14(12(8)13)18(22)10(3)19(15)23/h9-13,16,19,23H,1,6-7H2,2-5H3/t9-,10+,11-,12+,13-,16-,19-/m0/s1.
What are the key properties of (1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione?
(1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione has a molecular weight of 314.43 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,8S,9R,10R,12S)-5-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadec-2(6)-ene-3,7-dione is sourced from PubChem (CID 139292016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).