1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol

C20H31IO — CID 66641644

IUPAC1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol
SMILESC=CC(O)[C@]1(C)CCC[C@@]2(C)C3=CCC[C@](C)(I)C3CCC12
InChIInChI=1S/C20H31IO/c1-5-17(22)19(3)12-7-11-18(2)14-8-6-13-20(4,21)15(14)9-10-16(18)19/h5,8,15-17,22H,1,6-7,9-13H2,2-4H3/t15?,16?,17?,18-,19+,20-/m0/s1
InChIKeyYSVPSVMCCUKZDZ-YVXUSEISSA-N
MW414.37 g/mol
LogP5.67
Rot. Bonds2

About 1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol

1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol (PubChem CID 66641644) has the molecular formula C20H31IO and a molecular weight of 414.37 g/mol. Its IUPAC name is 1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol
PubChem CID66641644
Molecular FormulaC20H31IO
Molecular Weight414.37 g/mol
Exact Mass414.14
IUPAC Name1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol
SMILESC=CC(O)[C@]1(C)CCC[C@@]2(C)C3=CCC[C@](C)(I)C3CCC12
InChIInChI=1S/C20H31IO/c1-5-17(22)19(3)12-7-11-18(2)14-8-6-13-20(4,21)15(14)9-10-16(18)19/h5,8,15-17,22H,1,6-7,9-13H2,2-4H3/t15?,16?,17?,18-,19+,20-/m0/s1
InChIKeyYSVPSVMCCUKZDZ-YVXUSEISSA-N
XLogP5.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.37
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol (CID 66641644) is 1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol is C=CC(O)[C@]1(C)CCC[C@@]2(C)C3=CCC[C@](C)(I)C3CCC12.
What is the InChIKey of 1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol?
The InChIKey is YSVPSVMCCUKZDZ-YVXUSEISSA-N. The full InChI is InChI=1S/C20H31IO/c1-5-17(22)19(3)12-7-11-18(2)14-8-6-13-20(4,21)15(14)9-10-16(18)19/h5,8,15-17,22H,1,6-7,9-13H2,2-4H3/t15?,16?,17?,18-,19+,20-/m0/s1.
What are the key properties of 1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol?
1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol has a molecular weight of 414.37 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 66641644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).