(1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one

C20H30O4 — CID 139051906

IUPAC(1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one
SMILESC[C@H]1CC2=C([C@@H]1O)[C@H](O)[C@@]1(C)CC[C@H]3[C@@H]([C@@H](O)[C@]1(C)C2=O)C3(C)C
InChIInChI=1S/C20H30O4/c1-9-8-10-12(14(9)21)16(23)19(4)7-6-11-13(18(11,2)3)17(24)20(19,5)15(10)22/h9,11,13-14,16-17,21,23-24H,6-8H2,1-5H3/t9-,11-,13-,14+,16-,17+,19+,20-/m0/s1
InChIKeyNNSBPFCEWFSYFB-QORZALBUSA-N
MW334.46 g/mol
LogP2.07
Rot. Bonds

About (1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one

(1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one (PubChem CID 139051906) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one.

Molecular Properties

Compound Name(1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one
PubChem CID139051906
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one
SMILESC[C@H]1CC2=C([C@@H]1O)[C@H](O)[C@@]1(C)CC[C@H]3[C@@H]([C@@H](O)[C@]1(C)C2=O)C3(C)C
InChIInChI=1S/C20H30O4/c1-9-8-10-12(14(9)21)16(23)19(4)7-6-11-13(18(11,2)3)17(24)20(19,5)15(10)22/h9,11,13-14,16-17,21,23-24H,6-8H2,1-5H3/t9-,11-,13-,14+,16-,17+,19+,20-/m0/s1
InChIKeyNNSBPFCEWFSYFB-QORZALBUSA-N
XLogP2.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one?
The IUPAC name of (1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one (CID 139051906) is (1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one.
What is the SMILES notation for (1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one?
The canonical SMILES for (1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one is C[C@H]1CC2=C([C@@H]1O)[C@H](O)[C@@]1(C)CC[C@H]3[C@@H]([C@@H](O)[C@]1(C)C2=O)C3(C)C.
What is the InChIKey of (1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one?
The InChIKey is NNSBPFCEWFSYFB-QORZALBUSA-N. The full InChI is InChI=1S/C20H30O4/c1-9-8-10-12(14(9)21)16(23)19(4)7-6-11-13(18(11,2)3)17(24)20(19,5)15(10)22/h9,11,13-14,16-17,21,23-24H,6-8H2,1-5H3/t9-,11-,13-,14+,16-,17+,19+,20-/m0/s1.
What are the key properties of (1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one?
(1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one has a molecular weight of 334.46 g/mol, XLogP of 2.07, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,9R,10R,11R,13S)-2,4,10-trihydroxy-1,5,9,12,12-pentamethyltetracyclo[7.6.0.03,7.011,13]pentadec-3(7)-en-8-one is sourced from PubChem (CID 139051906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).