(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol

C20H32O2 — CID 102318640

IUPAC(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
SMILESC=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@]2(C)CC[C@H](O)[C@]3(C)CO)C1
InChIInChI=1S/C20H32O2/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/h5-6,15-17,21-22H,1,7-13H2,2-4H3/t15-,16-,17+,18-,19+,20-/m1/s1
InChIKeyNFUDIHFRVVFXHZ-BOQPXBONSA-N
MW304.47 g/mol
LogP4.08
Rot. Bonds2

About (1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol

(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol (PubChem CID 102318640) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol.

Molecular Properties

Compound Name(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
PubChem CID102318640
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
SMILESC=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@]2(C)CC[C@H](O)[C@]3(C)CO)C1
InChIInChI=1S/C20H32O2/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/h5-6,15-17,21-22H,1,7-13H2,2-4H3/t15-,16-,17+,18-,19+,20-/m1/s1
InChIKeyNFUDIHFRVVFXHZ-BOQPXBONSA-N
XLogP4.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4aR,4bS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 14138914
[(1R,4aS,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 100956191
(2R,3S,4R)-2-[[(1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4-diol
CID 137331955
(3S,6S,7S,8S,11R,12S,15S,16R,19R,20S,21R)-7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
CID 162941891
7,20-bis(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
CID 162941885
(1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 22092
(2S,4aS,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
CID 102043795
7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
CID 72976421
(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a-(hydroxymethyl)-1,7-dimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 162979013
(3S,6R,7R,8S,11S,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
CID 162865772
2-[(2R,4aR,4bS,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-2-yl]propane-1,2,3-triol
CID 71530218
[(1R,4aS,4bS,7S,10aS)-7-ethenyl-4a,7-dimethyl-1,2,3,4,4b,5,6,8,10,10a-decahydrophenanthren-1-yl]methanol
CID 101288119

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol?
The IUPAC name of (1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol (CID 102318640) is (1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol.
What is the SMILES notation for (1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol?
The canonical SMILES for (1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol is C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@]2(C)CC[C@H](O)[C@]3(C)CO)C1.
What is the InChIKey of (1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol?
The InChIKey is NFUDIHFRVVFXHZ-BOQPXBONSA-N. The full InChI is InChI=1S/C20H32O2/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/h5-6,15-17,21-22H,1,7-13H2,2-4H3/t15-,16-,17+,18-,19+,20-/m1/s1.
What are the key properties of (1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol?
(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol has a molecular weight of 304.47 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol is sourced from PubChem (CID 102318640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).