(1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione

C21H28O3 — CID 89076844

IUPAC(1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione
SMILESC=C(C)[C@H]1C[C@@H]2C[C@H](C)[C@H]3CC[C@H](C)C4=C(O)C(=O)[C@]1(C)C(=O)[C@]423
InChIInChI=1S/C21H28O3/c1-10(2)15-9-13-8-12(4)14-7-6-11(3)16-17(22)18(23)20(15,5)19(24)21(13,14)16/h11-15,22H,1,6-9H2,2-5H3/t11-,12-,13-,14+,15+,20+,21+/m0/s1
InChIKeyZDNAPIROJCZPIU-GIYNEWSXSA-N
MW328.45 g/mol
LogP4.24
Rot. Bonds1

About (1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione

(1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione (PubChem CID 89076844) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione.

Molecular Properties

Compound Name(1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione
PubChem CID89076844
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione
SMILESC=C(C)[C@H]1C[C@@H]2C[C@H](C)[C@H]3CC[C@H](C)C4=C(O)C(=O)[C@]1(C)C(=O)[C@]423
InChIInChI=1S/C21H28O3/c1-10(2)15-9-13-8-12(4)14-7-6-11(3)16-17(22)18(23)20(15,5)19(24)21(13,14)16/h11-15,22H,1,6-9H2,2-5H3/t11-,12-,13-,14+,15+,20+,21+/m0/s1
InChIKeyZDNAPIROJCZPIU-GIYNEWSXSA-N
XLogP4.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione?
The IUPAC name of (1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione (CID 89076844) is (1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione.
What is the SMILES notation for (1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione?
The canonical SMILES for (1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione is C=C(C)[C@H]1C[C@@H]2C[C@H](C)[C@H]3CC[C@H](C)C4=C(O)C(=O)[C@]1(C)C(=O)[C@]423.
What is the InChIKey of (1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione?
The InChIKey is ZDNAPIROJCZPIU-GIYNEWSXSA-N. The full InChI is InChI=1S/C21H28O3/c1-10(2)15-9-13-8-12(4)14-7-6-11(3)16-17(22)18(23)20(15,5)19(24)21(13,14)16/h11-15,22H,1,6-9H2,2-5H3/t11-,12-,13-,14+,15+,20+,21+/m0/s1.
What are the key properties of (1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione?
(1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione has a molecular weight of 328.45 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9S,11S,13R,15R)-3-hydroxy-1,5,9-trimethyl-13-prop-1-en-2-yltetracyclo[6.5.2.04,15.011,15]pentadec-3-ene-2,14-dione is sourced from PubChem (CID 89076844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).