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

C18H29IO — CID 66641667

IUPAC[(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
SMILESC[C@]1(I)CC=C2C(CCC3[C@](C)(CO)CCC[C@@]23C)C1
InChIInChI=1S/C18H29IO/c1-16(12-20)8-4-9-18(3)14-7-10-17(2,19)11-13(14)5-6-15(16)18/h7,13,15,20H,4-6,8-12H2,1-3H3/t13?,15?,16-,17-,18-/m0/s1
InChIKeyRVJTYQUYJISBCN-PARWYATBSA-N
MW388.33 g/mol
LogP5.12
Rot. Bonds1

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

[(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol (PubChem CID 66641667) has the molecular formula C18H29IO and a molecular weight of 388.33 g/mol. Its IUPAC name is [(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
PubChem CID66641667
Molecular FormulaC18H29IO
Molecular Weight388.33 g/mol
Exact Mass388.13
IUPAC Name[(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
SMILESC[C@]1(I)CC=C2C(CCC3[C@](C)(CO)CCC[C@@]23C)C1
InChIInChI=1S/C18H29IO/c1-16(12-20)8-4-9-18(3)14-7-10-17(2,19)11-13(14)5-6-15(16)18/h7,13,15,20H,4-6,8-12H2,1-3H3/t13?,15?,16-,17-,18-/m0/s1
InChIKeyRVJTYQUYJISBCN-PARWYATBSA-N
XLogP5.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.33
LogP ≤ 55.12
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 [(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol?
The IUPAC name of [(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol (CID 66641667) is [(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol.
What is the SMILES notation for [(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol?
The canonical SMILES for [(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol is C[C@]1(I)CC=C2C(CCC3[C@](C)(CO)CCC[C@@]23C)C1.
What is the InChIKey of [(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol?
The InChIKey is RVJTYQUYJISBCN-PARWYATBSA-N. The full InChI is InChI=1S/C18H29IO/c1-16(12-20)8-4-9-18(3)14-7-10-17(2,19)11-13(14)5-6-15(16)18/h7,13,15,20H,4-6,8-12H2,1-3H3/t13?,15?,16-,17-,18-/m0/s1.
What are the key properties of [(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol?
[(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol has a molecular weight of 388.33 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,7S)-7-iodo-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol is sourced from PubChem (CID 66641667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).