(1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde

C20H30O2 — CID 53493721

IUPAC(1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
SMILESC=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C=O)[C@@H](O)CC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H30O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12-13,15-17,22H,1,6-11H2,2-4H3/t15-,16+,17-,18-,19+,20-/m0/s1
InChIKeyYDVNGHMXZNRYKV-APNJTCTJSA-N
MW302.46 g/mol
LogP4.29
Rot. Bonds2

About (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde

(1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde (PubChem CID 53493721) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
PubChem CID53493721
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
SMILESC=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C=O)[C@@H](O)CC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C20H30O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12-13,15-17,22H,1,6-11H2,2-4H3/t15-,16+,17-,18-,19+,20-/m0/s1
InChIKeyYDVNGHMXZNRYKV-APNJTCTJSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
The IUPAC name of (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde (CID 53493721) is (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde.
What is the SMILES notation for (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
The canonical SMILES for (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde is C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C=O)[C@@H](O)CC[C@]3(C)[C@H]2CC1.
What is the InChIKey of (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
The InChIKey is YDVNGHMXZNRYKV-APNJTCTJSA-N. The full InChI is InChI=1S/C20H30O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12-13,15-17,22H,1,6-11H2,2-4H3/t15-,16+,17-,18-,19+,20-/m0/s1.
What are the key properties of (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
(1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde has a molecular weight of 302.46 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde is sourced from PubChem (CID 53493721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).